Adsorption kinetics of H2O on graphene surface based on a new potential energy surface

Jun Chen; Tan Jin; Zhe-Ning Chen; Chong Liu; Wei Zhuang

Artificial Intelligence Chemistry (Jun 2024)

Adsorption kinetics of H2O on graphene surface based on a new potential energy surface

Jun Chen,
Tan Jin,
Zhe-Ning Chen,
Chong Liu,
Wei Zhuang

Affiliations

Jun Chen: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, PR China; Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, PR China; Corresponding authors at: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, PR China.
Tan Jin: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, PR China
Zhe-Ning Chen: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, PR China; Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, PR China
Chong Liu: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, PR China
Wei Zhuang: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, PR China; Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, PR China; Corresponding authors at: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, PR China.

Journal volume & issue: Vol. 2, no. 1
p. 100046

Abstract

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The interaction between water and graphene is important for understanding the thermodynamic and kinetic properties of water on hydrophobic surfaces. In this study, we constructed a high-dimensional potential energy surface (PES) for the water-graphene system using the many-body expansion scheme and neural network fitting. By analyzing the landscape of the PES, we found that the water molecule exhibits a weak physisorption behavior with a binding energy of about − 1000 cm−1 and a very low diffusion barrier. Furthermore, extensive molecular dynamics were performed to investigate the adsorption and diffusion dynamics of a single water on a graphene surface at temperatures ranging from 50 to 300 K. Potential-of-mean-forces were computed from the trajectories, providing a comprehensive and accurate description of the water-graphene interaction kinetics.

Published in Artificial Intelligence Chemistry

ISSN: 2949-7477 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Chemistry; Science: Mathematics: Instruments and machines: Electronic computers. Computer science
Website: https://www.sciencedirect.com/journal/artificial-intelligence-chemistry

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