Theoretical Investigation of Carbon Dioxide Adsorption on Li + -Decorated Nanoflakes
Recently, the capture of carbon dioxide, the primary greenhouse gas, has attracted particular interest from researchers worldwide. In the present work, several theoretical methods have been used to study adsorption of CO molecules on Li -decorated coronene (Li @coronene). It has been established tha...
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| Published in | Molecules (Basel, Switzerland) Vol. 26; no. 24; p. 7688 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
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20.12.2021
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| Abstract | Recently, the capture of carbon dioxide, the primary greenhouse gas, has attracted particular interest from researchers worldwide. In the present work, several theoretical methods have been used to study adsorption of CO
molecules on Li
-decorated coronene (Li
@coronene). It has been established that Li
can be strongly anchored on coronene, and then a physical adsorption of CO
will occur in the vicinity of this cation. Moreover, such a decoration has substantially improved interaction energy (E
) between CO
molecules and the adsorbent. One to twelve CO
molecules per one Li
have been considered, and their E
values are in the range from -5.55 to -16.87 kcal/mol. Symmetry-adapted perturbation theory (SAPT0) calculations have shown that, depending on the quantity of adsorbed CO
molecules, different energy components act as the main reason for attraction. AIMD simulations allow estimating gravimetric densities (GD, wt.%) at various temperatures, and the maximal GDs have been calculated to be 9.3, 6.0, and 4.9% at T = 77, 300, and 400 K, respectively. Besides this, AIMD calculations validate stability of Li
@coronene complexes during simulation time at the maximum CO
loading. Bader's atoms-in-molecules (QTAIM) and independent gradient model (IGM) techniques have been implemented to unveil the features of interactions between CO
and Li
@coronene. These methods have proved that there exists a non-covalent bonding between the cation center and CO
. We suppose that findings, derived in this theoretical work, may also benefit the design of novel nanosystems for gas storage and delivery. |
|---|---|
| AbstractList | Recently, the capture of carbon dioxide, the primary greenhouse gas, has attracted particular interest from researchers worldwide. In the present work, several theoretical methods have been used to study adsorption of CO
2
molecules on Li
+
-decorated coronene (Li
+
@coronene). It has been established that Li
+
can be strongly anchored on coronene, and then a physical adsorption of CO
2
will occur in the vicinity of this cation. Moreover, such a decoration has substantially improved interaction energy (E
int
) between CO
2
molecules and the adsorbent. One to twelve CO
2
molecules per one Li
+
have been considered, and their E
int
values are in the range from −5.55 to −16.87 kcal/mol. Symmetry-adapted perturbation theory (SAPT0) calculations have shown that, depending on the quantity of adsorbed CO
2
molecules, different energy components act as the main reason for attraction. AIMD simulations allow estimating gravimetric densities (GD, wt.%) at various temperatures, and the maximal GDs have been calculated to be 9.3, 6.0, and 4.9% at T = 77, 300, and 400 K, respectively. Besides this, AIMD calculations validate stability of Li
+
@coronene complexes during simulation time at the maximum CO
2
loading. Bader’s atoms-in-molecules (QTAIM) and independent gradient model (IGM) techniques have been implemented to unveil the features of interactions between CO
2
and Li
+
@coronene. These methods have proved that there exists a non-covalent bonding between the cation center and CO
2
. We suppose that findings, derived in this theoretical work, may also benefit the design of novel nanosystems for gas storage and delivery. Recently, the capture of carbon dioxide, the primary greenhouse gas, has attracted particular interest from researchers worldwide. In the present work, several theoretical methods have been used to study adsorption of CO2 molecules on Li+-decorated coronene (Li+@coronene). It has been established that Li+ can be strongly anchored on coronene, and then a physical adsorption of CO2 will occur in the vicinity of this cation. Moreover, such a decoration has substantially improved interaction energy (Eint) between CO2 molecules and the adsorbent. One to twelve CO2 molecules per one Li+ have been considered, and their Eint values are in the range from −5.55 to −16.87 kcal/mol. Symmetry-adapted perturbation theory (SAPT0) calculations have shown that, depending on the quantity of adsorbed CO2 molecules, different energy components act as the main reason for attraction. AIMD simulations allow estimating gravimetric densities (GD, wt.%) at various temperatures, and the maximal GDs have been calculated to be 9.3, 6.0, and 4.9% at T = 77, 300, and 400 K, respectively. Besides this, AIMD calculations validate stability of Li+@coronene complexes during simulation time at the maximum CO2 loading. Bader’s atoms-in-molecules (QTAIM) and independent gradient model (IGM) techniques have been implemented to unveil the features of interactions between CO2 and Li+@coronene. These methods have proved that there exists a non-covalent bonding between the cation center and CO2. We suppose that findings, derived in this theoretical work, may also benefit the design of novel nanosystems for gas storage and delivery. Recently, the capture of carbon dioxide, the primary greenhouse gas, has attracted particular interest from researchers worldwide. In the present work, several theoretical methods have been used to study adsorption of CO molecules on Li -decorated coronene (Li @coronene). It has been established that Li can be strongly anchored on coronene, and then a physical adsorption of CO will occur in the vicinity of this cation. Moreover, such a decoration has substantially improved interaction energy (E ) between CO molecules and the adsorbent. One to twelve CO molecules per one Li have been considered, and their E values are in the range from -5.55 to -16.87 kcal/mol. Symmetry-adapted perturbation theory (SAPT0) calculations have shown that, depending on the quantity of adsorbed CO molecules, different energy components act as the main reason for attraction. AIMD simulations allow estimating gravimetric densities (GD, wt.%) at various temperatures, and the maximal GDs have been calculated to be 9.3, 6.0, and 4.9% at T = 77, 300, and 400 K, respectively. Besides this, AIMD calculations validate stability of Li @coronene complexes during simulation time at the maximum CO loading. Bader's atoms-in-molecules (QTAIM) and independent gradient model (IGM) techniques have been implemented to unveil the features of interactions between CO and Li @coronene. These methods have proved that there exists a non-covalent bonding between the cation center and CO . We suppose that findings, derived in this theoretical work, may also benefit the design of novel nanosystems for gas storage and delivery. Recently, the capture of carbon dioxide, the primary greenhouse gas, has attracted particular interest from researchers worldwide. In the present work, several theoretical methods have been used to study adsorption of CO2 molecules on Li+-decorated coronene (Li+@coronene). It has been established that Li+ can be strongly anchored on coronene, and then a physical adsorption of CO2 will occur in the vicinity of this cation. Moreover, such a decoration has substantially improved interaction energy (Eint) between CO2 molecules and the adsorbent. One to twelve CO2 molecules per one Li+ have been considered, and their Eint values are in the range from -5.55 to -16.87 kcal/mol. Symmetry-adapted perturbation theory (SAPT0) calculations have shown that, depending on the quantity of adsorbed CO2 molecules, different energy components act as the main reason for attraction. AIMD simulations allow estimating gravimetric densities (GD, wt.%) at various temperatures, and the maximal GDs have been calculated to be 9.3, 6.0, and 4.9% at T = 77, 300, and 400 K, respectively. Besides this, AIMD calculations validate stability of Li+@coronene complexes during simulation time at the maximum CO2 loading. Bader's atoms-in-molecules (QTAIM) and independent gradient model (IGM) techniques have been implemented to unveil the features of interactions between CO2 and Li+@coronene. These methods have proved that there exists a non-covalent bonding between the cation center and CO2. We suppose that findings, derived in this theoretical work, may also benefit the design of novel nanosystems for gas storage and delivery. |
| Author | Ivanov, Nikolay A Petrushenko, Igor K Petrushenko, Konstantin B |
| AuthorAffiliation | 1 Irkutsk National Research Technical University, 83 Lermontov St., 664074 Irkutsk, Russia; ivnik@istu.edu 2 AE Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 Favorsky St., 664033 Irkutsk, Russia; ko_petr@irioch.irk.ru |
| AuthorAffiliation_xml | – name: 1 Irkutsk National Research Technical University, 83 Lermontov St., 664074 Irkutsk, Russia; ivnik@istu.edu – name: 2 AE Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 Favorsky St., 664033 Irkutsk, Russia; ko_petr@irioch.irk.ru |
| Author_xml | – sequence: 1 givenname: Igor K orcidid: 0000-0002-0860-8913 surname: Petrushenko fullname: Petrushenko, Igor K organization: Irkutsk National Research Technical University, 83 Lermontov St., 664074 Irkutsk, Russia – sequence: 2 givenname: Nikolay A orcidid: 0000-0001-9066-4174 surname: Ivanov fullname: Ivanov, Nikolay A organization: Irkutsk National Research Technical University, 83 Lermontov St., 664074 Irkutsk, Russia – sequence: 3 givenname: Konstantin B surname: Petrushenko fullname: Petrushenko, Konstantin B organization: AE Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 Favorsky St., 664033 Irkutsk, Russia |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/34946770$$D View this record in MEDLINE/PubMed |
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| CitedBy_id | crossref_primary_10_1016_j_physe_2023_115811 crossref_primary_10_1016_j_physe_2022_115632 crossref_primary_10_3390_cryst13020361 crossref_primary_10_1016_j_ccst_2022_100045 crossref_primary_10_1515_zpch_2022_0112 crossref_primary_10_1007_s10825_024_02192_3 crossref_primary_10_1016_j_cjph_2024_03_014 crossref_primary_10_1007_s11664_024_11123_8 crossref_primary_10_1016_j_jmgm_2023_108573 crossref_primary_10_1007_s00894_022_05175_y crossref_primary_10_1088_2053_1591_aced81 |
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| Keywords | carbon dioxide DFT SAPT0 graphene coronene |
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| SubjectTerms | Adsorbents Adsorption Carbon dioxide Cations coronene Decoration DFT Energy Graphene Greenhouse effect Greenhouse gases Immunoglobulin M Perturbation theory Quantum dots SAPT0 |
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| Title | Theoretical Investigation of Carbon Dioxide Adsorption on Li + -Decorated Nanoflakes |
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