Computational evaluation of the chemical warfare agents capture performances of robust MOFs

A series of stable MOFs containing zirconium or titanium ions as metal centers was screened to assess their capture performances for nerve agents including sarin and soman as well as their standard simulants, i.e. the dimethyl-methyl-phosphonate and diisopropyl fluorophosphate. These Monte Carlo sim...

Full description

Saved in:
Bibliographic Details
Published inMicroporous and mesoporous materials Vol. 280; pp. 97 - 104
Main Authors Soares, C. Vieira, Leitão, A.A., Maurin, G.
Format Journal Article
LanguageEnglish
Published Elsevier Inc 15.05.2019
Elsevier
Subjects
Chemical Sciences
Chemical warfare agents
Density functional theory calculations
MOFs
Monte Carlo simulations
Chemical warfare agents
Monte Carlo simulations
MOFs
Density functional theory calculations
Online AccessGet full text

Cover

Abstract A series of stable MOFs containing zirconium or titanium ions as metal centers was screened to assess their capture performances for nerve agents including sarin and soman as well as their standard simulants, i.e. the dimethyl-methyl-phosphonate and diisopropyl fluorophosphate. These Monte Carlo simulations revealed that some of these MOFs show very high uptakes that significantly outperform those of other families of porous materials and interestingly they exhibit a very high affinity for these toxic molecules at low loading. These combined features make them potentially attractive to act as nerve agent filters. This set of adsorption data was further rationalized to establish structure-adsorption performances relationship and Monte Carlo simulations were combined with Density Functional Theory calculations to gain more insight into the adsorption mechanism in play. Finally, the choice of reliable simulants to accurately mimic the adsorption behavior of real toxic molecules in MOFs has been further discussed and in particular it has been established that soman is better described considering the pinacolyl methylphosphonate rather than the standard dimethyl-methyl-phosphonate and diisopropyl fluorophosphate simulants. [Display omitted]
AbstractList A series of stable MOFs containing zirconium or titanium ions as metal centers was screened to assess their capture performances for nerve agents including sarin and soman as well as their standard simulants, i.e. the dimethyl-methyl-phosphonate and diisopropyl fluorophosphate. These Monte Carlo simulations revealed that some of these MOFs show very high uptakes that significantly outperform those of other families of porous materials and interestingly they exhibit a very high affinity for these toxic molecules at low loading. These combined features make them potentially attractive to act as nerve agent filters. This set of adsorption data was further rationalized to establish structure-adsorption performances relationship and Monte Carlo simulations were combined with Density Functional Theory calculations to gain more insight into the adsorption mechanism in play. Finally, the choice of reliable simulants to accurately mimic the adsorption behavior of real toxic molecules in MOFs has been further discussed and in particular it has been established that soman is better described considering the pinacolyl methylphosphonate rather than the standard dimethyl-methyl-phosphonate and diisopropyl fluorophosphate simulants. [Display omitted]
A series of stable MOFs containing zirconium or titanium ions as metal centers was screened to assess their capture performances for nerve agents including sarin and soman as well as their standard simulants, i.e. the dimethyl-methyl-phosphonate and diisopropyl fluorophosphate. These Monte Carlo simulations revealed that some of these MOFs show very high uptakes that significantly outperform those of other families of porous materials and interestingly they exhibit a very high affinity for these toxic molecules at low loading. These combined features make them potentially attractive to act as nerve agent filters. This set of adsorption data was further rationalized to establish structure-adsorption performances relationship and Monte Carlo simulations were combined with Density Functional Theory calculations to gain more insight into the adsorption mechanism in play. Finally, the choice of reliable simulants to accurately mimic the adsorption behavior of real toxic molecules in MOFs has been further discussed and in particular it has been established that soman is better described considering the pinacolyl methylphosphonate rather than the standard dimethyl-methyl-phosphonate and diisopropyl fluorophosphate simulants.
Author Leitão, A.A.
Maurin, G.
Soares, C. Vieira
Author_xml – sequence: 1
  givenname: C. Vieira
  surname: Soares
  fullname: Soares, C. Vieira
  organization: Institut Charles Gerhardt Montpellier, UMR-5253, Université de Montpellier, ENSCM, Place E. Bataillon, Montpellier cedex 05, 34095, France
– sequence: 2
  givenname: A.A.
  surname: Leitão
  fullname: Leitão, A.A.
  organization: Departamento de Química, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, 36036-330, Brazil
– sequence: 3
  givenname: G.
  orcidid: 0000-0002-2096-0450
  surname: Maurin
  fullname: Maurin, G.
  email: guillaume.maurin1@umontpellier.fr
  organization: Institut Charles Gerhardt Montpellier, UMR-5253, Université de Montpellier, ENSCM, Place E. Bataillon, Montpellier cedex 05, 34095, France
BackLink https://hal.umontpellier.fr/hal-02100606$$DView record in HAL
BookMark eNqFkE1PwzAMhiM0JLbBb6BXDi1x04_1OE2MIQ3tAicOkZs4rNPaTEk3xL8nZWhXTrYTP6_kZ8JGne2IsXvgCXAoHndJ2yhnW_I2STlUCYeEZ8UVG8OsFLHglRiFXszKGGYAN2zi_Y5zKCGFMftY2PZw7LFvbIf7iE64P_4OkTVRv6VIbSnkh68vdAYdRfhJXe8jhYf-GMYDOWNdi50iPzDO1kffR6-bpb9l1wb3nu7-6pS9L5_eFqt4vXl-WczXscqKrI9rVZo8F5iq2oCo8wwVVYpXuiyJUBudociUxhRmnBdca20gpSKHtKwEmlpM2cM5d4t7eXBNi-5bWmzkar6WwxtPYSCLE4Td8rwblHnvyFwA4HLwKXfy4lMOPiUHGXwGcn4mKZxyashJrxoKZ-vGkeqlts2_GT82xYbx
CitedBy_id crossref_primary_10_1021_acs_chemrev_9b00828
crossref_primary_10_1021_acsami_3c02713
crossref_primary_10_1021_acsami_0c07364
crossref_primary_10_1002_chem_202002412
crossref_primary_10_1016_j_ccr_2023_215289
crossref_primary_10_1016_j_molliq_2020_113357
crossref_primary_10_1021_acsanm_2c01895
crossref_primary_10_1021_acs_jpcc_9b05838
crossref_primary_10_1016_j_susc_2024_122491
crossref_primary_10_1016_j_apsusc_2020_148047
crossref_primary_10_1021_acsami_1c24295
crossref_primary_10_1021_acs_chemmater_0c00986
crossref_primary_10_1002_ange_202102327
crossref_primary_10_1039_D3DT02025H
crossref_primary_10_1002_anie_202102327
crossref_primary_10_1021_acs_iecr_9b06695
Cites_doi 10.1021/ja00197a079
10.1021/ja109659k
10.1021/ac0613075
10.1016/j.commatsci.2005.04.010
10.1021/jp200509u
10.1021/j100389a010
10.1039/C7CS90049J
10.1063/1.1316015
10.1103/PhysRevB.45.13244
10.1002/anie.201712645
10.1103/PhysRev.140.A1133
10.1002/ejic.201101151
10.1103/PhysRevLett.77.3865
10.1007/s10934-013-9692-4
10.1039/C7CS00108H
10.1021/ja2042113
10.1038/s41560-018-0261-6
10.1039/C4CE01031K
10.1039/C4SC03613A
10.1063/1.1677527
10.1088/0953-8984/21/39/395502
10.1016/j.jhazmat.2011.07.117
10.1039/B618320B
10.1039/B705025A
10.1021/ct700342k
10.1039/C2CP43366D
10.1103/PhysRev.136.B864
10.1016/j.chemosphere.2012.10.011
10.1021/ja4050828
10.1021/acs.inorgchem.5b01813
10.1016/j.jhazmat.2012.07.061
10.1039/C5CC03398E
10.1021/acs.chemmater.8b00843
10.1021/ja00146a033
10.1002/anie.201204806
10.1021/acsami.8b03544
10.1103/PhysRevB.51.4014
10.1038/nmat4238
10.1021/ja903726m
10.1021/ja00051a040
10.1039/c1cc13543k
10.1038/s41467-018-04034-w
10.1021/acs.chemmater.6b01956
10.1021/am3009696
10.1021/co200121c
10.1103/PhysRevB.41.7892
10.1021/jp903110e
10.1021/acs.jpcc.8b08856
ContentType Journal Article
Copyright 2019
Attribution - NonCommercial
Copyright_xml – notice: 2019
– notice: Attribution - NonCommercial
DBID AAYXX
CITATION
1XC
VOOES
DOI 10.1016/j.micromeso.2019.01.046
DatabaseName CrossRef
Hyper Article en Ligne (HAL)
Hyper Article en Ligne (HAL) (Open Access)
DatabaseTitle CrossRef
DatabaseTitleList

DeliveryMethod fulltext_linktorsrc
Discipline Engineering
EISSN 1873-3093
EndPage 104
ExternalDocumentID oai_HAL_hal_02100606v1
10_1016_j_micromeso_2019_01_046
S138718111930054X
GroupedDBID --K
--M
.~1
0R~
123
1B1
1~.
1~5
4.4
457
4G.
5VS
7-5
71M
8P~
AABNK
AABXZ
AACTN
AAEDT
AAEDW
AAEPC
AAIAV
AAIKJ
AAKOC
AALRI
AAOAW
AAQFI
AAXUO
ABFNM
ABMAC
ABNUV
ABXRA
ACDAQ
ACGFS
ACRLP
ADBBV
ADEWK
ADEZE
AEBSH
AEKER
AENEX
AEZYN
AFKWA
AFRZQ
AFTJW
AGHFR
AGUBO
AGYEJ
AHPOS
AIEXJ
AIKHN
AITUG
AJOXV
AKRWK
AKURH
ALMA_UNASSIGNED_HOLDINGS
AMFUW
AMRAJ
AXJTR
BKOJK
BLXMC
CS3
DU5
EBS
EFJIC
EJD
ENUVR
EO8
EO9
EP2
EP3
F5P
FDB
FEDTE
FIRID
FNPLU
FYGXN
G-Q
GBLVA
HVGLF
IHE
J1W
KOM
M41
MAGPM
MO0
N9A
O-L
O9-
OAUVE
OZT
P-8
P-9
P2P
PC.
Q38
RIG
RNS
ROL
RPZ
SDF
SDG
SES
SPC
SPCBC
SSG
SSM
SSZ
T5K
XPP
ZMT
~02
~G-
29M
AAQXK
AAXKI
AAYXX
ABXDB
ACNNM
ADMUD
AFJKZ
ASPBG
AVWKF
AZFZN
CITATION
FGOYB
HZ~
R2-
SEW
1XC
VOOES
ID FETCH-LOGICAL-c464t-bc7f553a2cbf13b54ace9c09d77eeadfd4a34cda2180060dddf12e6512793afb3
IEDL.DBID AIKHN
ISSN 1387-1811
IngestDate Tue Oct 15 14:59:14 EDT 2024
Thu Sep 26 19:47:18 EDT 2024
Tue Jul 16 04:30:31 EDT 2024
IsDoiOpenAccess true
IsOpenAccess true
IsPeerReviewed true
IsScholarly true
Keywords Chemical warfare agents
Monte Carlo simulations
MOFs
Density functional theory calculations
Language English
License Attribution - NonCommercial: http://creativecommons.org/licenses/by-nc
LinkModel DirectLink
MergedId FETCHMERGED-LOGICAL-c464t-bc7f553a2cbf13b54ace9c09d77eeadfd4a34cda2180060dddf12e6512793afb3
ORCID 0000-0002-2096-0450
OpenAccessLink https://hal.umontpellier.fr/hal-02100606
PageCount 8
ParticipantIDs hal_primary_oai_HAL_hal_02100606v1
crossref_primary_10_1016_j_micromeso_2019_01_046
elsevier_sciencedirect_doi_10_1016_j_micromeso_2019_01_046
PublicationCentury 2000
PublicationDate 2019-05-15
PublicationDateYYYYMMDD 2019-05-15
PublicationDate_xml – month: 05
  year: 2019
  text: 2019-05-15
  day: 15
PublicationDecade 2010
PublicationTitle Microporous and mesoporous materials
PublicationYear 2019
Publisher Elsevier Inc
Elsevier
Publisher_xml – name: Elsevier Inc
– name: Elsevier
References Rappé, Casewit, Colwell, Goddard, Skiff (bib41) 1992; 114
Verma, Srivastava, Singh, Shah, Shrivastava, Kant, Shinde (bib7) 2013; 90
Hoskins, Robson (bib10) 1989; 111
Mayo, Olafson, Goddard (bib42) 1990; 94
Sokkalingam, Kamath, Coscione, Potoff (bib43) 2009; 113
Panayotov, Morris (bib8) 2009
Wang, Kitao, Guillou, Wahiduzzaman, Martineau-Corcos, Nouar, Tissot, Binet, Ramsahye, Devautour-Vinot, Kitagawa, Seki, Tsutsui, Briois, Steunou, Maurin, Uemura, Serre (bib30) 2018; 9
Guillerm, Ragon, Dan-Hardi, Devic, Vishnuvarthan, Campo, Vimont, Clet, Yang, Maurin, Férey, Vittadini, Gross, Serre (bib28) 2012; 51
Giannozzi, Baroni, Bonini, Calandra, Car, Cavazzoni, Ceresoli, Chiarotti, Cococcioni, Dabo, Dal Corso, De Gironcoli, Fabris, Fratesi, Gebauer, Gerstmann, Gougoussis, Kokalj, Lazzeri, Martin-Samos, Marzari, Mauri, Mazzarello, Paolini, Pasquarello, Paulatto, Sbraccia, Scandolo, Sclauzero, Seitsonen, Smogunov, Umari, Wentzcovitch (bib47) 2009; 21
Vlugt, García-Pérez, Dubbeldam, Ban, Calero (bib45) 2008; 4
Rogge, Wieme, Vanduyfhuys, Vandenbrande, Maurin, Verstraelen, Waroquier, Van Speybroeck (bib36) 2016; 28
Sujing Wang, Lee, Wahiduzzaman, Park, Muschi1, Martineau-Corcos, Tissot, Cho, Marrot, Shepard, Maurin, Chang (bib31) 2018; 3
Moon, Wagner, Mondloch, Peterson, DeCoste, Hupp, Farha (bib20) 2015; 54
Saxena, Srivastava, Singh, Goyal (bib6) 2012; 211–212
Agrawal, Sava Gallis, Greathouse, Sholl (bib55) 2018; 122
Ni, Jerrell, Cadwallader, Masel (bib16) 2007; 79
Momeni, Cramer (bib19) 2018; 10
Mondloch, Katz, Isley, Ghosh, Liao, Bury, Wagner, Hall, DeCoste, Peterson, Snurr, Cramer, Hupp, Farha (bib21) 2015; 14
Ma, Liu, Sun, Liang, Ren, Wei, Chen, Su (bib23) 2011; 133
Montoro, Linares, Quartapelle Procopio, Senkovska, Kaskel, Galli, Masciocchi, Barea, Navarro (bib24) 2011; 133
Islamoglu, Ortuño, Proussaloglou, Howarth, Vermeulen, Atilgan, Asiri, Cramer, Farha (bib17) 2018; 57
Férey (bib9) 2008; 37
Henkelman, Arnaldsson, Jónsson (bib46) 2006; 36
Perdew, Burke, Ernzerhof (bib38) 1996; 77
Perdew, Wang (bib51) 1992; 45
Bobbitt, Mendonca, Howarth, Islamoglu, Hupp, Farha, Snurr (bib14) 2017; 46
Smith, Romero, Dahn, Dunphy, Croll, Dahn (bib5) 2012; 235–236
Dan-hardi, Serre, Rozes, Maurin (bib27) 2009; 131
(bib1) 2018
Romero, Smith, Sullivan, Mallay, Croll, Reynolds, Andress, Simon, Dahn (bib4) 2011; 13
Cavka, Jakobsen, Olsbye, Guillou, Lamberti, Bordiga, Lillerud (bib34) 2008; 130
Vanderbilt (bib52) 1990; 41
Yaghi, Li (bib11) 1995; 117
Maurin, Serre, Cooper, Férey (bib13) 2017; 46
P, Hohenberg (bib48) 1964; 136
Mitsuru, Tomomichi, Hiroyuki, Susumu, Kenji (bib12) 2003; 36
Matito-Martos, Moghadam, Li, Colombo, Navarro, Calero, Fairen-Jimenez (bib26) 2018; 30
Roy, Srivastava, Singh, Shah, Mahato, Gutch, Halve (bib15) 2013; 20
Office of Research and Development National Homeland Security Research (bib54) 2014
Katz, Moon, Mondloch, Beyzavi, Stephenson, Hupp, Farha (bib18) 2015; 6
Li, Klet, Moon, Wang, Deria, Peters, Klahr, Park, Al-Juaid, Hupp, Farha (bib22) 2015; 51
Yang, Wiersum, Llewellyn, Guillerm, Serre, Maurin (bib35) 2011; 47
Makov, Payne (bib50) 1995; 51
Decoste, Peterson (bib3) 2014
Serre (bib29) 2018
Smith (bib2) 2008; 37
Schaate, Dühnen, Platz, Lilienthal, Schneider, Behrens (bib37) 2012
Vishnyakov, Gor, Lee, Neimark (bib44) 2011; 115
Bromberg, Klichko, Chang, Speakman, Straut, Wilusz, Hatton (bib25) 2012; 4
Liang, Chevreau, Ragon, Southon, Peterson, D'Alessandro (bib32) 2014; 16
Hehre, Ditchfield, Pople (bib39) 1972; 56
Delley (bib40) 2000; 113
Mondloch, Bury, Fairen-Jimenez, Kwon, Demarco, Weston, Sarjeant, Nguyen, Stair, Snurr, Farha, Hupp (bib33) 2013; 135
Kohn, Sham (bib49) 1965; 140
Kowalczyk, Gauden, Terzyk, Neimark (bib53) 2013; 15
Sujing Wang (10.1016/j.micromeso.2019.01.046_bib31) 2018; 3
Li (10.1016/j.micromeso.2019.01.046_bib22) 2015; 51
Matito-Martos (10.1016/j.micromeso.2019.01.046_bib26) 2018; 30
Delley (10.1016/j.micromeso.2019.01.046_bib40) 2000; 113
Henkelman (10.1016/j.micromeso.2019.01.046_bib46) 2006; 36
Verma (10.1016/j.micromeso.2019.01.046_bib7) 2013; 90
Makov (10.1016/j.micromeso.2019.01.046_bib50) 1995; 51
Momeni (10.1016/j.micromeso.2019.01.046_bib19) 2018; 10
Serre (10.1016/j.micromeso.2019.01.046_bib29) 2018
Decoste (10.1016/j.micromeso.2019.01.046_bib3) 2014
Agrawal (10.1016/j.micromeso.2019.01.046_bib55) 2018; 122
Wang (10.1016/j.micromeso.2019.01.046_bib30) 2018; 9
Ma (10.1016/j.micromeso.2019.01.046_bib23) 2011; 133
Yang (10.1016/j.micromeso.2019.01.046_bib35) 2011; 47
Giannozzi (10.1016/j.micromeso.2019.01.046_bib47) 2009; 21
Yaghi (10.1016/j.micromeso.2019.01.046_bib11) 1995; 117
Hehre (10.1016/j.micromeso.2019.01.046_bib39) 1972; 56
Mondloch (10.1016/j.micromeso.2019.01.046_bib21) 2015; 14
Maurin (10.1016/j.micromeso.2019.01.046_bib13) 2017; 46
Moon (10.1016/j.micromeso.2019.01.046_bib20) 2015; 54
Roy (10.1016/j.micromeso.2019.01.046_bib15) 2013; 20
Smith (10.1016/j.micromeso.2019.01.046_bib5) 2012; 235–236
Kowalczyk (10.1016/j.micromeso.2019.01.046_bib53) 2013; 15
Sokkalingam (10.1016/j.micromeso.2019.01.046_bib43) 2009; 113
Ni (10.1016/j.micromeso.2019.01.046_bib16) 2007; 79
Vanderbilt (10.1016/j.micromeso.2019.01.046_bib52) 1990; 41
Mayo (10.1016/j.micromeso.2019.01.046_bib42) 1990; 94
Office of Research and Development National Homeland Security Research (10.1016/j.micromeso.2019.01.046_bib54) 2014
Rogge (10.1016/j.micromeso.2019.01.046_bib36) 2016; 28
Vishnyakov (10.1016/j.micromeso.2019.01.046_bib44) 2011; 115
Katz (10.1016/j.micromeso.2019.01.046_bib18) 2015; 6
Liang (10.1016/j.micromeso.2019.01.046_bib32) 2014; 16
Guillerm (10.1016/j.micromeso.2019.01.046_bib28) 2012; 51
Smith (10.1016/j.micromeso.2019.01.046_bib2) 2008; 37
(10.1016/j.micromeso.2019.01.046_bib1) 2018
Saxena (10.1016/j.micromeso.2019.01.046_bib6) 2012; 211–212
Bobbitt (10.1016/j.micromeso.2019.01.046_bib14) 2017; 46
Panayotov (10.1016/j.micromeso.2019.01.046_bib8) 2009
Cavka (10.1016/j.micromeso.2019.01.046_bib34) 2008; 130
Férey (10.1016/j.micromeso.2019.01.046_bib9) 2008; 37
Dan-hardi (10.1016/j.micromeso.2019.01.046_bib27) 2009; 131
Romero (10.1016/j.micromeso.2019.01.046_bib4) 2011; 13
Perdew (10.1016/j.micromeso.2019.01.046_bib38) 1996; 77
Schaate (10.1016/j.micromeso.2019.01.046_bib37) 2012
Vlugt (10.1016/j.micromeso.2019.01.046_bib45) 2008; 4
Hoskins (10.1016/j.micromeso.2019.01.046_bib10) 1989; 111
Mitsuru (10.1016/j.micromeso.2019.01.046_bib12) 2003; 36
Perdew (10.1016/j.micromeso.2019.01.046_bib51) 1992; 45
Montoro (10.1016/j.micromeso.2019.01.046_bib24) 2011; 133
Bromberg (10.1016/j.micromeso.2019.01.046_bib25) 2012; 4
P (10.1016/j.micromeso.2019.01.046_bib48) 1964; 136
Mondloch (10.1016/j.micromeso.2019.01.046_bib33) 2013; 135
Kohn (10.1016/j.micromeso.2019.01.046_bib49) 1965; 140
Rappé (10.1016/j.micromeso.2019.01.046_bib41) 1992; 114
Islamoglu (10.1016/j.micromeso.2019.01.046_bib17) 2018; 57
References_xml – volume: 135
  start-page: 10294
  year: 2013
  end-page: 10297
  ident: bib33
  article-title: Vapor-phase metalation by atomic layer deposition in a metal-organic framework
  publication-title: J. Am. Chem. Soc.
  contributor:
    fullname: Hupp
– volume: 13
  start-page: 639
  year: 2011
  end-page: 645
  ident: bib4
  article-title: Gas adsorption properties of the ternary ZnO/CuO/CuCl 2 impregnated activated carbon system for multigas respirator applications assessed through combinatorial methods and dynamic adsorption studies
  publication-title: ACS Comb. Sci.
  contributor:
    fullname: Dahn
– volume: 46
  start-page: 3104
  year: 2017
  end-page: 3107
  ident: bib13
  article-title: The new age of MOFs and of their porous-related solids
  publication-title: Chem. Soc. Rev.
  contributor:
    fullname: Férey
– volume: 54
  start-page: 10829
  year: 2015
  end-page: 10833
  ident: bib20
  article-title: Effective, facile, and selective hydrolysis of the chemical warfare agent VX using Zr6-based metal-organic frameworks
  publication-title: Inorg. Chem.
  contributor:
    fullname: Farha
– volume: 36
  start-page: 1725
  year: 2003
  end-page: 1727
  ident: bib12
  article-title: Three-dimensional framework with channeling cavities for small molecules: {[M2(4, 4′-bpy)3(NO3)4]·xH2O}n (M Co, Ni, Zn)
  publication-title: Angew Chem. Int. Ed. Engl.
  contributor:
    fullname: Kenji
– volume: 57
  start-page: 1949
  year: 2018
  end-page: 1953
  ident: bib17
  article-title: Presence versus proximity: the role of pendant amines in the catalytic hydrolysis of a nerve agent simulant
  publication-title: Angew. Chem. Int. Ed.
  contributor:
    fullname: Farha
– volume: 6
  start-page: 2286
  year: 2015
  end-page: 2291
  ident: bib18
  article-title: Exploiting parameter space in MOFs: a 20-fold enhancement of phosphate-ester hydrolysis with UiO-66-NH2
  publication-title: Chem. Sci.
  contributor:
    fullname: Farha
– volume: 235–236
  start-page: 279
  year: 2012
  end-page: 285
  ident: bib5
  article-title: The effect of co-impregnated acids on the performance of Zn-based broad spectrum respirator carbons
  publication-title: J. Hazard Mater.
  contributor:
    fullname: Dahn
– volume: 46
  start-page: 3357
  year: 2017
  end-page: 3385
  ident: bib14
  article-title: Metal–organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents
  publication-title: Chem. Soc. Rev.
  contributor:
    fullname: Snurr
– volume: 15
  start-page: 291
  year: 2013
  end-page: 298
  ident: bib53
  article-title: Screening of carbonaceous nanoporous materials for capture of nerve agents
  publication-title: Phys. Chem. Chem. Phys.
  contributor:
    fullname: Neimark
– volume: 37
  start-page: 470
  year: 2008
  end-page: 478
  ident: bib2
  article-title: Catalytic methods for the destruction of chemical warfare agents under ambient conditions
  publication-title: Chem. Soc. Rev.
  contributor:
    fullname: Smith
– volume: 130
  start-page: 13850
  year: 2008
  end-page: 13851
  ident: bib34
  article-title: A new zirconium inorganic building brick forming metal organic frameworks with exceptional
  publication-title: Stability
  contributor:
    fullname: Lillerud
– volume: 113
  start-page: 10292
  year: 2009
  end-page: 10297
  ident: bib43
  article-title: Extension of the transferable potentials for phase equilibria force field to dimethylmethyl phosphonate, sarin, and soman
  publication-title: J. Phys. Chem. B
  contributor:
    fullname: Potoff
– volume: 45
  start-page: 13244
  year: 1992
  end-page: 13249
  ident: bib51
  article-title: Accurate and simple analytic representation of the electron-gas correlation energy
  publication-title: Phys. Rev. B
  contributor:
    fullname: Wang
– volume: 94
  start-page: 8897
  year: 1990
  end-page: 8909
  ident: bib42
  article-title: DREIDING: a generic force field for molecular simulations
  publication-title: J. Phys. Chem.
  contributor:
    fullname: Goddard
– volume: 47
  start-page: 9603
  year: 2011
  ident: bib35
  article-title: Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: a computational exploration
  publication-title: Chem. Commun.
  contributor:
    fullname: Maurin
– volume: 14
  start-page: 512
  year: 2015
  end-page: 516
  ident: bib21
  article-title: Destruction of chemical warfare agents using metal–organic frameworks
  publication-title: Nat. Mater.
  contributor:
    fullname: Farha
– volume: 114
  start-page: 10024
  year: 1992
  end-page: 10035
  ident: bib41
  article-title: UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
  publication-title: J. Am. Chem. Soc.
  contributor:
    fullname: Skiff
– year: 2014
  ident: bib54
  article-title: Adsorption and Desorption of Chemical Warfare Agents on Activated Carbon : Impact of Temperature and Relative Humidity Adsorption and Desorption of Chemical Warfare Agents on Activated Carbon : Impact of Temperature and Relative Humidity
  contributor:
    fullname: Office of Research and Development National Homeland Security Research
– volume: 133
  start-page: 4178
  year: 2011
  end-page: 4181
  ident: bib23
  article-title: A sodalite-type porous metal-organic framework with polyoxometalate templates: adsorption and decomposition of dimethyl methylphosphonate
  publication-title: J. Am. Chem. Soc.
  contributor:
    fullname: Su
– volume: 56
  start-page: 2257
  year: 1972
  end-page: 2261
  ident: bib39
  article-title: Self-consistent molecular orbital methods. XII. Further extensions of Gaussian-type basis sets for use in molecular orbital studies of organic molecules
  publication-title: J. Chem. Phys.
  contributor:
    fullname: Pople
– volume: 21
  year: 2009
  ident: bib47
  article-title: QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
  publication-title: J. Phys. Condens. Matter
  contributor:
    fullname: Wentzcovitch
– start-page: 3652
  year: 2009
  end-page: 3658
  ident: bib8
  article-title: Uptake of a Chemical Warfare Agent Simulant ( DMMP ) on TiO 2 : Reactive Adsorption and Active Site Poisoning
  contributor:
    fullname: Morris
– volume: 4
  start-page: 1107
  year: 2008
  end-page: 1118
  ident: bib45
  article-title: Computing the heat of adsorption using molecular simulations: the effect of strong coulombic interactions
  publication-title: J. Chem. Theor. Comput.
  contributor:
    fullname: Calero
– volume: 41
  start-page: 7892
  year: 1990
  end-page: 7895
  ident: bib52
  article-title: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
  publication-title: Phys. Rev. B
  contributor:
    fullname: Vanderbilt
– volume: 117
  start-page: 10401
  year: 1995
  end-page: 10402
  ident: bib11
  article-title: Hydrothermal synthesis of a metal-organic framework containing large rectangular channels
  publication-title: J. Am. Chem. Soc.
  contributor:
    fullname: Li
– start-page: 790
  year: 2012
  end-page: 796
  ident: bib37
  article-title: A novel Zr-based porous coordination polymer containing azobenzenedicarboxylate as a linker
  publication-title: Eur. J. Inorg. Chem.
  contributor:
    fullname: Behrens
– volume: 16
  start-page: 6530
  year: 2014
  end-page: 6533
  ident: bib32
  article-title: Electronic Supporting Information Tuning pore size in a zirconium-tricarboxylate metal-organic framework
  publication-title: CrystEngComm
  contributor:
    fullname: D'Alessandro
– volume: 3
  start-page: 985
  year: 2018
  ident: bib31
  article-title: A robust energy-efficient metal-organic framework adsorbent for refrigeration
  publication-title: Nat. Energy
  contributor:
    fullname: Chang
– volume: 122
  start-page: 26061
  year: 2018
  end-page: 26069
  ident: bib55
  article-title: How useful are common simulants of chemical warfare agents at predicting adsorption behavior?
  publication-title: J. Phys. Chem. C
  contributor:
    fullname: Sholl
– volume: 133
  start-page: 11888
  year: 2011
  end-page: 11891
  ident: bib24
  article-title: Capture of nerve agents and mustard gas analogues by hydrophobic robust MOF-5 type metal-organic frameworks
  publication-title: J. Am. Chem. Soc.
  contributor:
    fullname: Navarro
– volume: 136
  start-page: B864
  year: 1964
  end-page: B871
  ident: bib48
  article-title: Inhomogeneous electron gas
  publication-title: Phys. Rev. B
  contributor:
    fullname: Hohenberg
– volume: 211–212
  start-page: 226
  year: 2012
  end-page: 232
  ident: bib6
  article-title: Removal of sulphur mustard , sarin and simulants on impregnated silica nanoparticles
  publication-title: J. Hazard Mater.
  contributor:
    fullname: Goyal
– volume: 140
  year: 1965
  ident: bib49
  article-title: Self-consistent equations including exchange and correlation effects
  publication-title: Phys. Rev.
  contributor:
    fullname: Sham
– volume: 113
  start-page: 7756
  year: 2000
  end-page: 7764
  ident: bib40
  article-title: From molecules to solids with the DMol3 approach
  publication-title: J. Chem. Phys.
  contributor:
    fullname: Delley
– volume: 111
  start-page: 5962
  year: 1989
  end-page: 5964
  ident: bib10
  article-title: Infinite polymeric frameworks consisting of three dimensionally linked rod-like segments
  publication-title: J. Am. Chem. Soc.
  contributor:
    fullname: Robson
– volume: 51
  start-page: 9267
  year: 2012
  end-page: 9271
  ident: bib28
  article-title: A series of isoreticular, highly stable, porous zirconium oxide based metal-organic frameworks
  publication-title: Angew. Chem. Int. Ed.
  contributor:
    fullname: Serre
– volume: 51
  start-page: 10925
  year: 2015
  end-page: 10928
  ident: bib22
  article-title: Synthesis of nanocrystals of Zr-based metal–organic frameworks with csq-net: significant enhancement in the degradation of a nerve agent simulant
  publication-title: Chem. Commun.
  contributor:
    fullname: Farha
– volume: 77
  start-page: 3865
  year: 1996
  end-page: 3868
  ident: bib38
  article-title: Generalized gradient approximation made simple
  publication-title: Phys. Rev. Lett.
  contributor:
    fullname: Ernzerhof
– volume: 131
  start-page: 1
  year: 2009
  end-page: 15
  ident: bib27
  article-title: A new photoactive crystalline highly porous titanium (IV) dicarboxylate
  publication-title: J. Am. Chem. Soc.
  contributor:
    fullname: Maurin
– year: 2014
  ident: bib3
  article-title: Metal − Organic Frameworks for Air Puri Fi Cation of Toxic Chemicals
  contributor:
    fullname: Peterson
– volume: 20
  start-page: 1103
  year: 2013
  end-page: 1109
  ident: bib15
  article-title: Degradation of sarin, DEClP and DECNP over Cu-BTC metal organic framework
  publication-title: J. Porous Mater.
  contributor:
    fullname: Halve
– volume: 51
  start-page: 4014
  year: 1995
  end-page: 4022
  ident: bib50
  article-title: Periodic boundary conditions in ab initio calculations
  publication-title: Phys. Rev. B
  contributor:
    fullname: Payne
– volume: 37
  start-page: 191
  year: 2008
  end-page: 214
  ident: bib9
  article-title: Hybrid porous solids: past, present, future
  publication-title: Chem. Soc. Rev.
  contributor:
    fullname: Férey
– start-page: 1
  year: 2018
  end-page: 7
  ident: bib1
  publication-title: Chemical Attack of 7 April 2018 (Douma, Eastern Ghouta, Syria) Syria's Clandestine Chemical Weapons Programme
– volume: 9
  start-page: 1660
  year: 2018
  ident: bib30
  article-title: A phase transformable ultrastable titanium-carboxylate framework for photoconduction
  publication-title: Nat. Commun.
  contributor:
    fullname: Serre
– volume: 4
  start-page: 4595
  year: 2012
  end-page: 4602
  ident: bib25
  article-title: Alkylaminopyridine-modified aluminum aminoterephthalate metal-organic frameworks as components of reactive self-detoxifying materials
  publication-title: ACS Appl. Mater. Interfaces
  contributor:
    fullname: Hatton
– volume: 90
  start-page: 2254
  year: 2013
  end-page: 2260
  ident: bib7
  article-title: Chemosphere Alumina-supported oxime for the degradation of sarin and diethylchlorophosphate
  publication-title: Chemosphere
  contributor:
    fullname: Shinde
– volume: 28
  start-page: 5721
  year: 2016
  end-page: 5732
  ident: bib36
  article-title: Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
  publication-title: Chem. Mater.
  contributor:
    fullname: Van Speybroeck
– volume: 10
  start-page: 18435
  year: 2018
  end-page: 18439
  ident: bib19
  article-title: Dual role of water in heterogeneous catalytic hydrolysis of sarin by zirconium-based metal–organic frameworks
  publication-title: ACS Appl. Mater. Interfaces
  contributor:
    fullname: Cramer
– year: 2018
  ident: bib29
  article-title: A Private Communication
  contributor:
    fullname: Serre
– volume: 30
  start-page: 4571
  year: 2018
  end-page: 4579
  ident: bib26
  article-title: Discovery of an optimal porous crystalline material for the capture of chemical warfare agents
  publication-title: Chem. Mater.
  contributor:
    fullname: Fairen-Jimenez
– volume: 36
  start-page: 354
  year: 2006
  end-page: 360
  ident: bib46
  article-title: A fast and robust algorithm for Bader decomposition of charge density
  publication-title: Comput. Mater. Sci.
  contributor:
    fullname: Jónsson
– volume: 115
  start-page: 5201
  year: 2011
  end-page: 5209
  ident: bib44
  article-title: Molecular modeling of organophosphorous agents and their aqueous solutions
  publication-title: J. Phys. Chem. A.
  contributor:
    fullname: Neimark
– volume: 79
  start-page: 1290
  year: 2007
  end-page: 1293
  ident: bib16
  article-title: Metal-organic frameworks as adsorbents for trapping and preconcentration of organic phosohonates
  publication-title: Anal. Chem.
  contributor:
    fullname: Masel
– volume: 111
  start-page: 5962
  year: 1989
  ident: 10.1016/j.micromeso.2019.01.046_bib10
  article-title: Infinite polymeric frameworks consisting of three dimensionally linked rod-like segments
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja00197a079
  contributor:
    fullname: Hoskins
– volume: 133
  start-page: 4178
  year: 2011
  ident: 10.1016/j.micromeso.2019.01.046_bib23
  article-title: A sodalite-type porous metal-organic framework with polyoxometalate templates: adsorption and decomposition of dimethyl methylphosphonate
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja109659k
  contributor:
    fullname: Ma
– volume: 79
  start-page: 1290
  year: 2007
  ident: 10.1016/j.micromeso.2019.01.046_bib16
  article-title: Metal-organic frameworks as adsorbents for trapping and preconcentration of organic phosohonates
  publication-title: Anal. Chem.
  doi: 10.1021/ac0613075
  contributor:
    fullname: Ni
– volume: 36
  start-page: 354
  year: 2006
  ident: 10.1016/j.micromeso.2019.01.046_bib46
  article-title: A fast and robust algorithm for Bader decomposition of charge density
  publication-title: Comput. Mater. Sci.
  doi: 10.1016/j.commatsci.2005.04.010
  contributor:
    fullname: Henkelman
– volume: 115
  start-page: 5201
  year: 2011
  ident: 10.1016/j.micromeso.2019.01.046_bib44
  article-title: Molecular modeling of organophosphorous agents and their aqueous solutions
  publication-title: J. Phys. Chem. A.
  doi: 10.1021/jp200509u
  contributor:
    fullname: Vishnyakov
– start-page: 3652
  year: 2009
  ident: 10.1016/j.micromeso.2019.01.046_bib8
  contributor:
    fullname: Panayotov
– volume: 94
  start-page: 8897
  year: 1990
  ident: 10.1016/j.micromeso.2019.01.046_bib42
  article-title: DREIDING: a generic force field for molecular simulations
  publication-title: J. Phys. Chem.
  doi: 10.1021/j100389a010
  contributor:
    fullname: Mayo
– volume: 46
  start-page: 3104
  year: 2017
  ident: 10.1016/j.micromeso.2019.01.046_bib13
  article-title: The new age of MOFs and of their porous-related solids
  publication-title: Chem. Soc. Rev.
  doi: 10.1039/C7CS90049J
  contributor:
    fullname: Maurin
– volume: 113
  start-page: 7756
  year: 2000
  ident: 10.1016/j.micromeso.2019.01.046_bib40
  article-title: From molecules to solids with the DMol3 approach
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1316015
  contributor:
    fullname: Delley
– volume: 45
  start-page: 13244
  year: 1992
  ident: 10.1016/j.micromeso.2019.01.046_bib51
  article-title: Accurate and simple analytic representation of the electron-gas correlation energy
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.45.13244
  contributor:
    fullname: Perdew
– volume: 57
  start-page: 1949
  year: 2018
  ident: 10.1016/j.micromeso.2019.01.046_bib17
  article-title: Presence versus proximity: the role of pendant amines in the catalytic hydrolysis of a nerve agent simulant
  publication-title: Angew. Chem. Int. Ed.
  doi: 10.1002/anie.201712645
  contributor:
    fullname: Islamoglu
– volume: 140
  year: 1965
  ident: 10.1016/j.micromeso.2019.01.046_bib49
  article-title: Self-consistent equations including exchange and correlation effects
  publication-title: Phys. Rev.
  doi: 10.1103/PhysRev.140.A1133
  contributor:
    fullname: Kohn
– start-page: 790
  year: 2012
  ident: 10.1016/j.micromeso.2019.01.046_bib37
  article-title: A novel Zr-based porous coordination polymer containing azobenzenedicarboxylate as a linker
  publication-title: Eur. J. Inorg. Chem.
  doi: 10.1002/ejic.201101151
  contributor:
    fullname: Schaate
– volume: 77
  start-page: 3865
  year: 1996
  ident: 10.1016/j.micromeso.2019.01.046_bib38
  article-title: Generalized gradient approximation made simple
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.77.3865
  contributor:
    fullname: Perdew
– volume: 20
  start-page: 1103
  year: 2013
  ident: 10.1016/j.micromeso.2019.01.046_bib15
  article-title: Degradation of sarin, DEClP and DECNP over Cu-BTC metal organic framework
  publication-title: J. Porous Mater.
  doi: 10.1007/s10934-013-9692-4
  contributor:
    fullname: Roy
– volume: 46
  start-page: 3357
  year: 2017
  ident: 10.1016/j.micromeso.2019.01.046_bib14
  article-title: Metal–organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents
  publication-title: Chem. Soc. Rev.
  doi: 10.1039/C7CS00108H
  contributor:
    fullname: Bobbitt
– volume: 36
  start-page: 1725
  year: 2003
  ident: 10.1016/j.micromeso.2019.01.046_bib12
  article-title: Three-dimensional framework with channeling cavities for small molecules: {[M2(4, 4′-bpy)3(NO3)4]·xH2O}n (M Co, Ni, Zn)
  publication-title: Angew Chem. Int. Ed. Engl.
  contributor:
    fullname: Mitsuru
– volume: 133
  start-page: 11888
  year: 2011
  ident: 10.1016/j.micromeso.2019.01.046_bib24
  article-title: Capture of nerve agents and mustard gas analogues by hydrophobic robust MOF-5 type metal-organic frameworks
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja2042113
  contributor:
    fullname: Montoro
– year: 2018
  ident: 10.1016/j.micromeso.2019.01.046_bib29
  contributor:
    fullname: Serre
– volume: 3
  start-page: 985
  year: 2018
  ident: 10.1016/j.micromeso.2019.01.046_bib31
  article-title: A robust energy-efficient metal-organic framework adsorbent for refrigeration
  publication-title: Nat. Energy
  doi: 10.1038/s41560-018-0261-6
  contributor:
    fullname: Sujing Wang
– volume: 16
  start-page: 6530
  year: 2014
  ident: 10.1016/j.micromeso.2019.01.046_bib32
  article-title: Electronic Supporting Information Tuning pore size in a zirconium-tricarboxylate metal-organic framework
  publication-title: CrystEngComm
  doi: 10.1039/C4CE01031K
  contributor:
    fullname: Liang
– volume: 6
  start-page: 2286
  year: 2015
  ident: 10.1016/j.micromeso.2019.01.046_bib18
  article-title: Exploiting parameter space in MOFs: a 20-fold enhancement of phosphate-ester hydrolysis with UiO-66-NH2
  publication-title: Chem. Sci.
  doi: 10.1039/C4SC03613A
  contributor:
    fullname: Katz
– volume: 130
  start-page: 13850
  year: 2008
  ident: 10.1016/j.micromeso.2019.01.046_bib34
  article-title: A new zirconium inorganic building brick forming metal organic frameworks with exceptional
  publication-title: Stability
  contributor:
    fullname: Cavka
– year: 2014
  ident: 10.1016/j.micromeso.2019.01.046_bib3
  contributor:
    fullname: Decoste
– volume: 56
  start-page: 2257
  year: 1972
  ident: 10.1016/j.micromeso.2019.01.046_bib39
  article-title: Self-consistent molecular orbital methods. XII. Further extensions of Gaussian-type basis sets for use in molecular orbital studies of organic molecules
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1677527
  contributor:
    fullname: Hehre
– volume: 21
  year: 2009
  ident: 10.1016/j.micromeso.2019.01.046_bib47
  article-title: QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
  publication-title: J. Phys. Condens. Matter
  doi: 10.1088/0953-8984/21/39/395502
  contributor:
    fullname: Giannozzi
– volume: 211–212
  start-page: 226
  year: 2012
  ident: 10.1016/j.micromeso.2019.01.046_bib6
  article-title: Removal of sulphur mustard , sarin and simulants on impregnated silica nanoparticles
  publication-title: J. Hazard Mater.
  doi: 10.1016/j.jhazmat.2011.07.117
  contributor:
    fullname: Saxena
– volume: 37
  start-page: 191
  year: 2008
  ident: 10.1016/j.micromeso.2019.01.046_bib9
  article-title: Hybrid porous solids: past, present, future
  publication-title: Chem. Soc. Rev.
  doi: 10.1039/B618320B
  contributor:
    fullname: Férey
– volume: 37
  start-page: 470
  year: 2008
  ident: 10.1016/j.micromeso.2019.01.046_bib2
  article-title: Catalytic methods for the destruction of chemical warfare agents under ambient conditions
  publication-title: Chem. Soc. Rev.
  doi: 10.1039/B705025A
  contributor:
    fullname: Smith
– volume: 4
  start-page: 1107
  year: 2008
  ident: 10.1016/j.micromeso.2019.01.046_bib45
  article-title: Computing the heat of adsorption using molecular simulations: the effect of strong coulombic interactions
  publication-title: J. Chem. Theor. Comput.
  doi: 10.1021/ct700342k
  contributor:
    fullname: Vlugt
– volume: 15
  start-page: 291
  year: 2013
  ident: 10.1016/j.micromeso.2019.01.046_bib53
  article-title: Screening of carbonaceous nanoporous materials for capture of nerve agents
  publication-title: Phys. Chem. Chem. Phys.
  doi: 10.1039/C2CP43366D
  contributor:
    fullname: Kowalczyk
– volume: 136
  start-page: B864
  year: 1964
  ident: 10.1016/j.micromeso.2019.01.046_bib48
  article-title: Inhomogeneous electron gas
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRev.136.B864
  contributor:
    fullname: P
– volume: 90
  start-page: 2254
  year: 2013
  ident: 10.1016/j.micromeso.2019.01.046_bib7
  article-title: Chemosphere Alumina-supported oxime for the degradation of sarin and diethylchlorophosphate
  publication-title: Chemosphere
  doi: 10.1016/j.chemosphere.2012.10.011
  contributor:
    fullname: Verma
– volume: 135
  start-page: 10294
  year: 2013
  ident: 10.1016/j.micromeso.2019.01.046_bib33
  article-title: Vapor-phase metalation by atomic layer deposition in a metal-organic framework
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja4050828
  contributor:
    fullname: Mondloch
– volume: 54
  start-page: 10829
  year: 2015
  ident: 10.1016/j.micromeso.2019.01.046_bib20
  article-title: Effective, facile, and selective hydrolysis of the chemical warfare agent VX using Zr6-based metal-organic frameworks
  publication-title: Inorg. Chem.
  doi: 10.1021/acs.inorgchem.5b01813
  contributor:
    fullname: Moon
– volume: 235–236
  start-page: 279
  year: 2012
  ident: 10.1016/j.micromeso.2019.01.046_bib5
  article-title: The effect of co-impregnated acids on the performance of Zn-based broad spectrum respirator carbons
  publication-title: J. Hazard Mater.
  doi: 10.1016/j.jhazmat.2012.07.061
  contributor:
    fullname: Smith
– volume: 51
  start-page: 10925
  year: 2015
  ident: 10.1016/j.micromeso.2019.01.046_bib22
  article-title: Synthesis of nanocrystals of Zr-based metal–organic frameworks with csq-net: significant enhancement in the degradation of a nerve agent simulant
  publication-title: Chem. Commun.
  doi: 10.1039/C5CC03398E
  contributor:
    fullname: Li
– volume: 30
  start-page: 4571
  year: 2018
  ident: 10.1016/j.micromeso.2019.01.046_bib26
  article-title: Discovery of an optimal porous crystalline material for the capture of chemical warfare agents
  publication-title: Chem. Mater.
  doi: 10.1021/acs.chemmater.8b00843
  contributor:
    fullname: Matito-Martos
– volume: 117
  start-page: 10401
  year: 1995
  ident: 10.1016/j.micromeso.2019.01.046_bib11
  article-title: Hydrothermal synthesis of a metal-organic framework containing large rectangular channels
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja00146a033
  contributor:
    fullname: Yaghi
– year: 2014
  ident: 10.1016/j.micromeso.2019.01.046_bib54
  contributor:
    fullname: Office of Research and Development National Homeland Security Research
– volume: 51
  start-page: 9267
  year: 2012
  ident: 10.1016/j.micromeso.2019.01.046_bib28
  article-title: A series of isoreticular, highly stable, porous zirconium oxide based metal-organic frameworks
  publication-title: Angew. Chem. Int. Ed.
  doi: 10.1002/anie.201204806
  contributor:
    fullname: Guillerm
– volume: 10
  start-page: 18435
  year: 2018
  ident: 10.1016/j.micromeso.2019.01.046_bib19
  article-title: Dual role of water in heterogeneous catalytic hydrolysis of sarin by zirconium-based metal–organic frameworks
  publication-title: ACS Appl. Mater. Interfaces
  doi: 10.1021/acsami.8b03544
  contributor:
    fullname: Momeni
– volume: 51
  start-page: 4014
  year: 1995
  ident: 10.1016/j.micromeso.2019.01.046_bib50
  article-title: Periodic boundary conditions in ab initio calculations
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.51.4014
  contributor:
    fullname: Makov
– volume: 14
  start-page: 512
  year: 2015
  ident: 10.1016/j.micromeso.2019.01.046_bib21
  article-title: Destruction of chemical warfare agents using metal–organic frameworks
  publication-title: Nat. Mater.
  doi: 10.1038/nmat4238
  contributor:
    fullname: Mondloch
– volume: 131
  start-page: 1
  year: 2009
  ident: 10.1016/j.micromeso.2019.01.046_bib27
  article-title: A new photoactive crystalline highly porous titanium (IV) dicarboxylate
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja903726m
  contributor:
    fullname: Dan-hardi
– volume: 114
  start-page: 10024
  year: 1992
  ident: 10.1016/j.micromeso.2019.01.046_bib41
  article-title: UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja00051a040
  contributor:
    fullname: Rappé
– volume: 47
  start-page: 9603
  year: 2011
  ident: 10.1016/j.micromeso.2019.01.046_bib35
  article-title: Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: a computational exploration
  publication-title: Chem. Commun.
  doi: 10.1039/c1cc13543k
  contributor:
    fullname: Yang
– volume: 9
  start-page: 1660
  year: 2018
  ident: 10.1016/j.micromeso.2019.01.046_bib30
  article-title: A phase transformable ultrastable titanium-carboxylate framework for photoconduction
  publication-title: Nat. Commun.
  doi: 10.1038/s41467-018-04034-w
  contributor:
    fullname: Wang
– volume: 28
  start-page: 5721
  year: 2016
  ident: 10.1016/j.micromeso.2019.01.046_bib36
  article-title: Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
  publication-title: Chem. Mater.
  doi: 10.1021/acs.chemmater.6b01956
  contributor:
    fullname: Rogge
– volume: 4
  start-page: 4595
  year: 2012
  ident: 10.1016/j.micromeso.2019.01.046_bib25
  article-title: Alkylaminopyridine-modified aluminum aminoterephthalate metal-organic frameworks as components of reactive self-detoxifying materials
  publication-title: ACS Appl. Mater. Interfaces
  doi: 10.1021/am3009696
  contributor:
    fullname: Bromberg
– start-page: 1
  year: 2018
  ident: 10.1016/j.micromeso.2019.01.046_bib1
– volume: 13
  start-page: 639
  year: 2011
  ident: 10.1016/j.micromeso.2019.01.046_bib4
  article-title: Gas adsorption properties of the ternary ZnO/CuO/CuCl 2 impregnated activated carbon system for multigas respirator applications assessed through combinatorial methods and dynamic adsorption studies
  publication-title: ACS Comb. Sci.
  doi: 10.1021/co200121c
  contributor:
    fullname: Romero
– volume: 41
  start-page: 7892
  year: 1990
  ident: 10.1016/j.micromeso.2019.01.046_bib52
  article-title: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.41.7892
  contributor:
    fullname: Vanderbilt
– volume: 113
  start-page: 10292
  year: 2009
  ident: 10.1016/j.micromeso.2019.01.046_bib43
  article-title: Extension of the transferable potentials for phase equilibria force field to dimethylmethyl phosphonate, sarin, and soman
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp903110e
  contributor:
    fullname: Sokkalingam
– volume: 122
  start-page: 26061
  year: 2018
  ident: 10.1016/j.micromeso.2019.01.046_bib55
  article-title: How useful are common simulants of chemical warfare agents at predicting adsorption behavior?
  publication-title: J. Phys. Chem. C
  doi: 10.1021/acs.jpcc.8b08856
  contributor:
    fullname: Agrawal
SSID ssj0017121
Score 2.415826
Snippet A series of stable MOFs containing zirconium or titanium ions as metal centers was screened to assess their capture performances for nerve agents including...
SourceID hal
crossref
elsevier
SourceType Open Access Repository
Aggregation Database
Publisher
StartPage 97
SubjectTerms Chemical Sciences
Chemical warfare agents
Density functional theory calculations
MOFs
Monte Carlo simulations
Title Computational evaluation of the chemical warfare agents capture performances of robust MOFs
URI https://dx.doi.org/10.1016/j.micromeso.2019.01.046
https://hal.umontpellier.fr/hal-02100606
Volume 280
hasFullText 1
inHoldings 1
isFullTextHit
isPrint
link http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV1LaxsxEB5i59IeQtIHzcuI0uvWllfaR27GxLhpmpa2AUMPQk-aQmzjtZNbfntm1lq7gUIPOUogpP00mpnVzHwC-FBKtNIUH_Q-9BPB8ywpCrq30mjP-67IUl9nW1xl42txMZGTHRg2tTCUVhl1_1qn19o69nQjmt35zU33B0_R2S_wrJZEuS4mLditg0Rt2B18-jy-2gQTch7Lr_A80YAnaV63dd6br6gQkJc1hSc5w_82Uq3fzXVrbX5G-7AX_UY2WC_tAHb89BW8_ItN8DX8Wr_QEG_32JbHm80CQz-P2UgOwO71IuiFZ5rqqipm9ZziCGy-LSKoaMxiZlbVkn35OqrewPXo_OdwnMS3ExIrMrFMjM2DlKnuWxN4aqTQ1pe2V7o89yg8wQmdCus0WniiZHHOBd73GZp_PLA6mPQttKezqX8HDJs9hzAaF4RIndRBmtJZEYQpbC6zQ-g1YKn5miJDNbljf9QGX0X4qh5XiO8hnDWgqie7rVCR_3_we9yGzVTEjz0eXCrqox9Y_Jrsjh89Z4ZjeEEtShLg8gTay8XKn6LvsTQdaH184B2UsOH3y2-dKGmPNH7cgQ
link.rule.ids 230,315,783,787,888,4511,24130,27938,27939,45599,45693
linkProvider Elsevier
linkToHtml http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV1JSwMxFA4uB_UgrrgbxOvQppPM4q2IZdRaDyoUPISsqGBbOlX_vu9NM1VB8OBxMoRkvrxtkve-EHKaC_DSeD7onG9FnKVJlGW4b6XAn7dslsSuyrboJcUDv-qL_hw5r2thMK0y2P6pTa-sdWhpBDQbo-fnxh2LIdjPQFdzpFzn_XmyCNFADsK-2L68Lnqzw4SUhfIr0Cfs8CPN67XKe3MlFgKyvKLwxGD4dyc1_1Rvt1bup7NGVkPcSNvTqa2TOTfYICvf2AQ3yeP0hoawu0e_eLzp0FOI86gJ5AD0Q429GjuqsK6qpEaN8ByBjr6KCErsMx7qt3JCb2475RZ56FzcnxdRuDshMjzhk0ib1AsRq5bRnsVacGVcbpq5TVMHwuMtVzE3VoGHR0oWa61nLZeA-weFVV7H22RhMBy4HULhsWkBRm0957EVygudW8M915lJRbJLmjVYcjSlyJB17tiLnOErEV_ZZBLw3SVnNajyx2pLMOR_dz6BZZgNhfzYRbsrsQ1_YOFrkne2958RjslScX_Tld3L3vU-WcY3mDDAxAFZmIzf3CHEIRN9FOTsE7su3Ok
openUrl ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Computational+evaluation+of+the+chemical+warfare+agents+capture+performances+of+robust+MOFs&rft.jtitle=Microporous+and+mesoporous+materials&rft.au=Soares%2C+C.+Vieira&rft.au=Leit%C3%A3o%2C+A.A.&rft.au=Maurin%2C+G.&rft.date=2019-05-15&rft.pub=Elsevier+Inc&rft.issn=1387-1811&rft.eissn=1873-3093&rft.volume=280&rft.spage=97&rft.epage=104&rft_id=info:doi/10.1016%2Fj.micromeso.2019.01.046&rft.externalDocID=S138718111930054X
thumbnail_l http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1387-1811&client=summon
thumbnail_m http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1387-1811&client=summon
thumbnail_s http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1387-1811&client=summon