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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...

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Autores principales: Yu, Wenjing, Xu, Qian, Li, Shenggang, Xiong, Xiaolu, Cheng, Hongwei, Zou, Xingli, Lu, Xionggang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
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.
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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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