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2023 , Vol. 40 >Issue 6: 751 - 760

DOI: https://doi.org/10.7523/j.ucas.2022.005

Research Articles

First-principle calculations of CO2 adsorption on the kaolinite (001) surface

  • LIANG Jiaxin ,
  • LIU Shanqi ,
  • LI Yongbing
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  • 1. School of Earth Sciences and Engineering, Sun Yat-sen University, Guangzhou 510275, China;
    2. Southern Marine Science and Engineering Guangdong Laboratory (Zhuhai), Zhuhai 519080, Guangdong, China;
    3. CAS Key Laboratory of Computational Geodynamics, College of Earth and Planetary Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

Received date: 2021-10-07

  Revised date: 2022-01-10

  Online published: 2022-01-10

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Abstract

Adsorption is an important means of storing CO2, and it is also an effective way to reduce the greenhouse effect caused by CO2. Kaolinite, the main clay mineral, is one of the potential media to adsorb CO2 due to its large specific surface area, wide distribution and no pollution after CO2 adsorption. In this paper, the first-principle calculations based on density functional theory were used to study the CO2 adsorption on the kaolinite(001) surface. The stable configuration, electron transfer, Milliken population and partial density of states after adsorption are discussed. These results show that Hollow4-X is the most stable configuration with adsorption energy -0.41 eV in the adsorption configurations at different sites of Top(1-3), Bridge(1-3) and Hollow(1-6). In the stable adsorption configuration Hollow4-X, the hydrogen atom of the kaolinite(001) surface bonds with the oxygen atom of the CO2, which leads to the formation of H-O bond. Moreover, the 2p orbital of the oxygen atom of CO2 has a great contribution to the formation of H-O bond, and the electrons of the H atom of the kaolinite(001) surface transfer to the O atom of CO2. Our calculations illustrate the mechanism of CO2 adsorption on the kaolinite(001) surface from the atomic scale, and provide a basis for further research and utilization of kaolinite to store CO2.

Key words： adsorption; kaolinite; CO2; first-principle calculations

Cite this article

LIANG Jiaxin , LIU Shanqi , LI Yongbing . First-principle calculations of CO2 adsorption on the kaolinite (001) surface[J]. Journal of University of Chinese Academy of Sciences, 2023 , 40(6) : 751 -760 . DOI: 10.7523/j.ucas.2022.005

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