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

doi:10.7523/j.ucas.2022.005

Abstract

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 CO₂due 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

CLC Number:

P574.1

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.

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

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