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Revealing the different performance of Li(4)SiO(4) and Ca(2)SiO(4) for CO(2) adsorption by density functional theory
To reveal the difference between Li(4)SiO(4) and Ca(2)SiO(4) in CO(2) adsorption performance, the CO(2) adsorption on Li(4)SiO(4) (010) and Ca(2)SiO(4) (100) surfaces was investigated using density functional theory (DFT) calculations. The results indicate that the bent configuration of the adsorbed...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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The Royal Society of Chemistry
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8996757/ https://www.ncbi.nlm.nih.gov/pubmed/35425068 http://dx.doi.org/10.1039/d2ra01021f |
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author | Yu, Wenjing Xu, Qian Li, Shenggang Xiong, Xiaolu Cheng, Hongwei Zou, Xingli Lu, Xionggang |
author_facet | Yu, Wenjing Xu, Qian Li, Shenggang Xiong, Xiaolu Cheng, Hongwei Zou, Xingli Lu, Xionggang |
author_sort | Yu, Wenjing |
collection | PubMed |
description | To reveal the difference between Li(4)SiO(4) and Ca(2)SiO(4) in CO(2) adsorption performance, the CO(2) adsorption on Li(4)SiO(4) (010) and Ca(2)SiO(4) (100) surfaces was investigated using density functional theory (DFT) calculations. The results indicate that the bent configuration of the adsorbed CO(2) molecule parallel to the surface is the most thermodynamically favorable for both Li(4)SiO(4) and Ca(2)SiO(4) surfaces. The Li(4)SiO(4) (010) surface has greater CO(2) adsorption energy (E(ads) = −2.97 eV) than the Ca(2)SiO(4) (100) surface (E(ads) = −0.31 eV). A stronger covalent bond between the C atom of adsorbed CO(2) and an O(S) atom on the Li(4)SiO(4) (010) surface is formed, accompanied by more charge transfer from the surface to CO(2). Moreover, the Mulliken charge of O(S) atoms on the Li(4)SiO(4) (010) surface is more negative, and its p-band center is closer to the E(f), indicating O(S) atoms on Li(4)SiO(4) (010) are more active and prone to suffering electrophilic attack compared with the Ca(2)SiO(4) (100) surface. |
format | Online Article Text |
id | pubmed-8996757 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-89967572022-04-13 Revealing the different performance of Li(4)SiO(4) and Ca(2)SiO(4) for CO(2) adsorption by density functional theory Yu, Wenjing Xu, Qian Li, Shenggang Xiong, Xiaolu Cheng, Hongwei Zou, Xingli Lu, Xionggang RSC Adv Chemistry To reveal the difference between Li(4)SiO(4) and Ca(2)SiO(4) in CO(2) adsorption performance, the CO(2) adsorption on Li(4)SiO(4) (010) and Ca(2)SiO(4) (100) surfaces was investigated using density functional theory (DFT) calculations. The results indicate that the bent configuration of the adsorbed CO(2) molecule parallel to the surface is the most thermodynamically favorable for both Li(4)SiO(4) and Ca(2)SiO(4) surfaces. The Li(4)SiO(4) (010) surface has greater CO(2) adsorption energy (E(ads) = −2.97 eV) than the Ca(2)SiO(4) (100) surface (E(ads) = −0.31 eV). A stronger covalent bond between the C atom of adsorbed CO(2) and an O(S) atom on the Li(4)SiO(4) (010) surface is formed, accompanied by more charge transfer from the surface to CO(2). Moreover, the Mulliken charge of O(S) atoms on the Li(4)SiO(4) (010) surface is more negative, and its p-band center is closer to the E(f), indicating O(S) atoms on Li(4)SiO(4) (010) are more active and prone to suffering electrophilic attack compared with the Ca(2)SiO(4) (100) surface. The Royal Society of Chemistry 2022-04-11 /pmc/articles/PMC8996757/ /pubmed/35425068 http://dx.doi.org/10.1039/d2ra01021f Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/ |
spellingShingle | Chemistry Yu, Wenjing Xu, Qian Li, Shenggang Xiong, Xiaolu Cheng, Hongwei Zou, Xingli Lu, Xionggang Revealing the different performance of Li(4)SiO(4) and Ca(2)SiO(4) for CO(2) adsorption by density functional theory |
title | Revealing the different performance of Li(4)SiO(4) and Ca(2)SiO(4) for CO(2) adsorption by density functional theory |
title_full | Revealing the different performance of Li(4)SiO(4) and Ca(2)SiO(4) for CO(2) adsorption by density functional theory |
title_fullStr | Revealing the different performance of Li(4)SiO(4) and Ca(2)SiO(4) for CO(2) adsorption by density functional theory |
title_full_unstemmed | Revealing the different performance of Li(4)SiO(4) and Ca(2)SiO(4) for CO(2) adsorption by density functional theory |
title_short | Revealing the different performance of Li(4)SiO(4) and Ca(2)SiO(4) for CO(2) adsorption by density functional theory |
title_sort | revealing the different performance of li(4)sio(4) and ca(2)sio(4) for co(2) adsorption by density functional theory |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8996757/ https://www.ncbi.nlm.nih.gov/pubmed/35425068 http://dx.doi.org/10.1039/d2ra01021f |
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