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Investigation, using density function theory, of coverage of the kaolinite (001) surface during hydrogen adsorption

Published online by Cambridge University Press:  08 August 2018

Jian Zhao ,
Wei Gao ,
Zhi-Gang Tao ,
Hong-Yun Guo  and
Man-Chao He
Jian Zhao
Affiliation:
State Key Laboratory of Geomechanics and Deep Underground Engineering, University of Mining and Technology, Beijing 100083, China School of Mechanics and Civil Engineering, University of Mining and Technology, Beijing 100083, China
Wei Gao
Affiliation:
State Key Laboratory of Geomechanics and Deep Underground Engineering, University of Mining and Technology, Beijing 100083, China School of Mechanics and Civil Engineering, University of Mining and Technology, Beijing 100083, China
Zhi-Gang Tao*
Affiliation:
State Key Laboratory of Geomechanics and Deep Underground Engineering, University of Mining and Technology, Beijing 100083, China School of Mechanics and Civil Engineering, University of Mining and Technology, Beijing 100083, China
Hong-Yun Guo
Affiliation:
Beijing Special Engineering Design and Research Institute, Beijing 100028, China
Man-Chao He
Affiliation:
State Key Laboratory of Geomechanics and Deep Underground Engineering, University of Mining and Technology, Beijing 100083, China School of Mechanics and Civil Engineering, University of Mining and Technology, Beijing 100083, China
*
*E-mail: [email protected]
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Abstract

Kaolinite can be used for many applications, including the underground storage of gases. Density functional theory was employed to investigate the adsorption of hydrogen molecules on the kaolinite (001) surface. The coverage dependence of the adsorption sites and energetics was studied systematically for a wide range of coverage, Θ (from 1/16 to 1 monolayer). The three-fold hollow site is the most stable, followed by the bridge, top-z and top sites. The adsorption energy of H2 decreased with increasing coverage, thus indicating the lower stability of surface adsorption due to the repulsion of neighbouring H2 molecules. The coverage has obvious effects on hydrogen adsorption. Other properties of the H2/kaolinite (001) system, including the lattice relaxation and changes of electronic density of states, were also studied and are discussed in detail.

Keywords

clay mineralskaolinitehydrogenadsorptionfirst-principles calculationsdensity functional theory
Type
Article
Information
Clay Minerals , Volume 53 , Issue 3 , September 2018 , pp. 393 - 402
Copyright
Copyright © Mineralogical Society of Great Britain and Ireland 2018 

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Footnotes

Guest Associate Editor: Ignacio Sainz Diaz

References

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