Modulating the catalytic activity of metal-organic frameworks for CO oxidation with N2O through an oriented external electric field

•The OEEF effect on the CO oxidation with N2O over the Fe3(btc)2 is studied by using DFT calculations.•The charge transfer process has an important role in activating N–O bond of N2O.•The applied OEEF can facilitate charge transfer from Fe3(btc)2 to N2O.•The catalytic activity of Fe3(btc)2 for CO ox...

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Published inMolecular catalysis Vol. 516; p. 111970
Main Authors Sittiwong, Jarinya, Jaturajamrenchai, Thanaporn, Wongkampuan, Pitchaya, Somwatcharajit, Nutchanon, Impeng, Sarawoot, Maihom, Thana, Probst, Michael, Limtrakul, Jumras
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.11.2021
Subjects
CO oxidation
DFT
Metal-organic frameworks
N2O decomposition
Oriented external electric field
Oriented external electric field
DFT
CO oxidation
N2O decomposition
Metal-organic frameworks
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Abstract •The OEEF effect on the CO oxidation with N2O over the Fe3(btc)2 is studied by using DFT calculations.•The charge transfer process has an important role in activating N–O bond of N2O.•The applied OEEF can facilitate charge transfer from Fe3(btc)2 to N2O.•The catalytic activity of Fe3(btc)2 for CO oxidation with N2O can be controlled by the applied OEEF. One of the most promising ways to solve various environmental issues caused by toxic gasses is to effectively reduce them to less hazardous gasses. Here, we investigate the effect of an oriented external electric field (OEEF) on the oxidation of CO with N2O over the metal-organic framework Fe3(btc)2 (btc=1,3,5-benzentricarboxylate) by deriving the relevant reaction profiles with density functional theory calculations. We apply the OEEF to Fe3(btc)2 in the range of -0.010 to +0.010 a.u. The reaction is assumed to proceed in two steps: the breaking of the NO bond of N2O and CO bond formation. The applied OEEF is found to mainly affect the transition states and intermediates along the reaction path. A strong correlation between the activation barriers for NO bond breaking, the rate-determining step of the reaction, and the magnitude of the OEEF is observed. The activation energies are reduced from 16.0 to 10.5 and 4.0 kcal/mol by applying positive OEEFs of +0.005 and +0.010 a.u., respectively. In contrast, by applying negative OEEFs of -0.005 and -0.010 a.u., the barriers increase to 20.1 and 23.1 kcal/mol, respectively. Based on charge transfer analysis, the applied positive OEEF enhances the charge transfer from the catalytic site to antibonding molecular orbitals of N2O, thus facilitating NO bond breaking. The results show that an OEEF can customize the catalytic performance of CO oxidation with N2O over MOF catalysts. [Display omitted]
AbstractList •The OEEF effect on the CO oxidation with N2O over the Fe3(btc)2 is studied by using DFT calculations.•The charge transfer process has an important role in activating N–O bond of N2O.•The applied OEEF can facilitate charge transfer from Fe3(btc)2 to N2O.•The catalytic activity of Fe3(btc)2 for CO oxidation with N2O can be controlled by the applied OEEF. One of the most promising ways to solve various environmental issues caused by toxic gasses is to effectively reduce them to less hazardous gasses. Here, we investigate the effect of an oriented external electric field (OEEF) on the oxidation of CO with N2O over the metal-organic framework Fe3(btc)2 (btc=1,3,5-benzentricarboxylate) by deriving the relevant reaction profiles with density functional theory calculations. We apply the OEEF to Fe3(btc)2 in the range of -0.010 to +0.010 a.u. The reaction is assumed to proceed in two steps: the breaking of the NO bond of N2O and CO bond formation. The applied OEEF is found to mainly affect the transition states and intermediates along the reaction path. A strong correlation between the activation barriers for NO bond breaking, the rate-determining step of the reaction, and the magnitude of the OEEF is observed. The activation energies are reduced from 16.0 to 10.5 and 4.0 kcal/mol by applying positive OEEFs of +0.005 and +0.010 a.u., respectively. In contrast, by applying negative OEEFs of -0.005 and -0.010 a.u., the barriers increase to 20.1 and 23.1 kcal/mol, respectively. Based on charge transfer analysis, the applied positive OEEF enhances the charge transfer from the catalytic site to antibonding molecular orbitals of N2O, thus facilitating NO bond breaking. The results show that an OEEF can customize the catalytic performance of CO oxidation with N2O over MOF catalysts. [Display omitted]
ArticleNumber 111970
Author Jaturajamrenchai, Thanaporn
Somwatcharajit, Nutchanon
Limtrakul, Jumras
Sittiwong, Jarinya
Impeng, Sarawoot
Wongkampuan, Pitchaya
Maihom, Thana
Probst, Michael
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  surname: Wongkampuan
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  givenname: Thana
  surname: Maihom
  fullname: Maihom, Thana
  organization: Department of Chemistry, Faculty of Liberal Arts and Science, Kasetsart University, Kamphaeng Saen Campus, Nakhon Pathom 73140, Thailand
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  givenname: Michael
  surname: Probst
  fullname: Probst, Michael
  organization: Department of Materials Science and Engineering, School of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong 21201, Thailand
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  givenname: Jumras
  surname: Limtrakul
  fullname: Limtrakul, Jumras
  organization: Department of Materials Science and Engineering, School of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong 21201, Thailand
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crossref_primary_10_1039_D3CP05363F
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Keywords Oriented external electric field
DFT
CO oxidation
N2O decomposition
Metal-organic frameworks
Language English
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Snippet •The OEEF effect on the CO oxidation with N2O over the Fe3(btc)2 is studied by using DFT calculations.•The charge transfer process has an important role in...
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StartPage 111970
SubjectTerms CO oxidation
DFT
Metal-organic frameworks
N2O decomposition
Oriented external electric field
Title Modulating the catalytic activity of metal-organic frameworks for CO oxidation with N2O through an oriented external electric field
URI https://dx.doi.org/10.1016/j.mcat.2021.111970
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