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First Principles Ab Initio Study of CO2 Adsorption on the Kaolinite (001) Surface

Published online by Cambridge University Press:  01 January 2024

Man-Chao He ,
Jian Zhao  and
Yang Li
Man-Chao He
Affiliation:
State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, 100083, Beijing, China
Jian Zhao*
Affiliation:
State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, 100083, Beijing, China
Yang Li
Affiliation:
State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, 100083, Beijing, China
*
*E-mail address of corresponding author: zhaojian0209@aliyun.com
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Abstract

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The capture and storage of carbon dioxide (CO2) have considerable potential for mitigating climate change. Adsorption is one of the most popular methods for the storage of CO2. The adsorption of CO2 molecules on the hydroxylated (001) surface of kaolinite was investigated using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics was studied systematically for a wide range of coverage, Θ [from 0.11 to 1.0 monolayers (ML)], and adsorption sites. The CO2 was adsorbed on the two-fold bridge-x (see the text for a definition) and the one-fold top-x sites in the bent, recumbent configuration, and on the three-fold hollow-z, two-fold bridge-z site, and the one-fold top-z sites in the vertical configuration. The surface-adsorbed binding site of CO2 was strongest at the bridge-x site and weakest at the top-z site. The adsorption energy increased with coverage, thus indicating the greater stability of surface adsorption and a tendency to form CO2 islands (clusters) with increasing coverage. The other properties of the CO2/kaolinite (001) system, including the different charge distribution, the lattice relaxation, and the electronic density of states, were also studied and are discussed in detail.

Keywords

AdsorptionCarbon DioxideFirst-principles CalculationsKaolinite
Type
Article
Information
Clays and Clay Minerals , Volume 62 , Issue 2 , April 2014 , pp. 153 - 160
Copyright
Copyright © Clay Minerals Society 2014

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