Adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations
Abstract This paper aims to investigate the adsorption of carbonic acid and water molecules on the (010) surface of γ‐dicalcium silicate (γ‐C 2 S) at an atomic scale using density functional theory (DFT) and ab initio molecular dynamics. It provides novel insights into the mechanism of carbonation o...
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crwiley:10.1111/jace.18081 2024-09-15T18:01:33+00:00 Adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations Zhao, Meicheng Lu, Linnu Tao, Yong He, Yongjia Wang, Fazhou Zhang, Wenqin Hu, Shuguang National Natural Science Foundation of China China Scholarship Council 2021 http://dx.doi.org/10.1111/jace.18081 https://onlinelibrary.wiley.com/doi/pdf/10.1111/jace.18081 https://onlinelibrary.wiley.com/doi/full-xml/10.1111/jace.18081 en eng Wiley http://onlinelibrary.wiley.com/termsAndConditions#vor Journal of the American Ceramic Society volume 105, issue 1, page 564-576 ISSN 0002-7820 1551-2916 journal-article 2021 crwiley https://doi.org/10.1111/jace.18081 2024-08-30T04:10:38Z Abstract This paper aims to investigate the adsorption of carbonic acid and water molecules on the (010) surface of γ‐dicalcium silicate (γ‐C 2 S) at an atomic scale using density functional theory (DFT) and ab initio molecular dynamics. It provides novel insights into the mechanism of carbonation on the surface of γ‐C 2 S. The electrons transfer and interfacial reactions between the carbonic acid (H 2 CO 3 ) molecule and the γ‐C 2 S surface are characterized by adsorption configuration, bond order, electron density difference, and partial density of states. There exist strong interactions between H 2 CO 3 and γ‐C 2 S surface, including two types of chemical adsorption and one type of physical adsorption. This work confirms that water in the carbonation of γ‐C 2 S is to react with CO 2 to provide the reactants, and protons transfer of the carbonic acid molecule plays a crucial role in the carbonation process. The adsorption of the carbonic acid molecule is more favorable with respect to that of the water molecule, which may be the initial step of the carbonization of γ‐C 2 S. Article in Journal/Newspaper Carbonic acid Wiley Online Library Journal of the American Ceramic Society 105 1 564 576 |
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Wiley Online Library |
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English |
description |
Abstract This paper aims to investigate the adsorption of carbonic acid and water molecules on the (010) surface of γ‐dicalcium silicate (γ‐C 2 S) at an atomic scale using density functional theory (DFT) and ab initio molecular dynamics. It provides novel insights into the mechanism of carbonation on the surface of γ‐C 2 S. The electrons transfer and interfacial reactions between the carbonic acid (H 2 CO 3 ) molecule and the γ‐C 2 S surface are characterized by adsorption configuration, bond order, electron density difference, and partial density of states. There exist strong interactions between H 2 CO 3 and γ‐C 2 S surface, including two types of chemical adsorption and one type of physical adsorption. This work confirms that water in the carbonation of γ‐C 2 S is to react with CO 2 to provide the reactants, and protons transfer of the carbonic acid molecule plays a crucial role in the carbonation process. The adsorption of the carbonic acid molecule is more favorable with respect to that of the water molecule, which may be the initial step of the carbonization of γ‐C 2 S. |
author2 |
National Natural Science Foundation of China China Scholarship Council |
format |
Article in Journal/Newspaper |
author |
Zhao, Meicheng Lu, Linnu Tao, Yong He, Yongjia Wang, Fazhou Zhang, Wenqin Hu, Shuguang |
spellingShingle |
Zhao, Meicheng Lu, Linnu Tao, Yong He, Yongjia Wang, Fazhou Zhang, Wenqin Hu, Shuguang Adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations |
author_facet |
Zhao, Meicheng Lu, Linnu Tao, Yong He, Yongjia Wang, Fazhou Zhang, Wenqin Hu, Shuguang |
author_sort |
Zhao, Meicheng |
title |
Adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations |
title_short |
Adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations |
title_full |
Adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations |
title_fullStr |
Adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations |
title_full_unstemmed |
Adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations |
title_sort |
adsorption behavior of carbonic acid on γ‐dicalcium silicate surface from molecular simulations |
publisher |
Wiley |
publishDate |
2021 |
url |
http://dx.doi.org/10.1111/jace.18081 https://onlinelibrary.wiley.com/doi/pdf/10.1111/jace.18081 https://onlinelibrary.wiley.com/doi/full-xml/10.1111/jace.18081 |
genre |
Carbonic acid |
genre_facet |
Carbonic acid |
op_source |
Journal of the American Ceramic Society volume 105, issue 1, page 564-576 ISSN 0002-7820 1551-2916 |
op_rights |
http://onlinelibrary.wiley.com/termsAndConditions#vor |
op_doi |
https://doi.org/10.1111/jace.18081 |
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Journal of the American Ceramic Society |
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105 |
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564 |
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576 |
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1810438682803437568 |