Adsorption behavior of carbonic acid on γ-dicalcium silicate surface from molecular simulations

被引：14

作者：

Zhao, Meicheng ^{[1
,2
,3
]}

Lu, Linnu ^{[1
,3
]}

Tao, Yong ^{[1
]}

He, Yongjia ^{[1
,2
]}

Wang, Fazhou ^{[1
,2
]}

Zhang, Wenqin ^{[1
,2
]}

Hu, Shuguang ^{[1
,2
]}

机构：

[1] Wuhan Univ Technol, State Key Lab Silicate Mat Architectures, Wuhan 430070, Peoples R China

[2] Wuhan Univ Technol, Sch Mat Sci & Engn, Wuhan, Peoples R China

[3] Wuhan Univ Technol, Sch Sci, Hubei Key Lab Theory & Applicat Adv Mat Mech, Wuhan, Peoples R China

来源：

JOURNAL OF THE AMERICAN CERAMIC SOCIETY | 2022年 / 105卷 / 01期

基金：

中国国家自然科学基金;

关键词：

accelerated carbonation; adsorption; adsorbents; calcium silicate; density functional theory; TRICALCIUM SILICATE; CALCIUM SILICATES; CARBONATION; HYDRATION; MECHANISM; DIOXIDE; REACTIVITY; PHASES;

D O I：

10.1111/jace.18081

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

This paper aims to investigate the adsorption of carbonic acid and water molecules on the (010) surface of gamma-dicalcium silicate (gamma-C2S) 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 gamma-C2S. The electrons transfer and interfacial reactions between the carbonic acid (H2CO3) molecule and the gamma-C2S surface are characterized by adsorption configuration, bond order, electron density difference, and partial density of states. There exist strong interactions between H2CO3 and gamma-C2S surface, including two types of chemical adsorption and one type of physical adsorption. This work confirms that water in the carbonation of gamma-C2S is to react with CO2 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 gamma-C2S.

引用

页码：564 / 576

页数：13

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