The theoretical studies on the adsorption and migration of hydrogen atom on the two-dimensional nanocrystal surface

2nd International Conference on Mechanical Engineering and Applied Composite Materials

机械制造;材料工程

Zhou, L.J.^1 ; Yao, X.X.^2 ; Guo, J.G.^2

Department of Mechanical Engineering, Tianjin University of Technology and Education, Tianjin

300222, China^1

Tianjin Key Laboratory of Modern Engineering Mechanics, School of Mechanical Engineering, Tianjin University, Tianjin

300072, China^2

关键词: Adsorption energies;    Crystal surfaces;    Fourier expansion;    Hydrogen atoms;    Interaction potentials;    Nanocrystal surface;    Theoretical study;    Total interaction energy;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/544/1/012004/pdf
DOI  :  10.1088/1757-899X/544/1/012004

来源: IOP

【 摘 要 】

An analytical model is presented to study the adsorption and migration of atoms/ions on the surface of two-dimensional nanocrystal. An atom/ion interacts with every atom of the two-dimensional nanocrystal through a pairwise potential which can be approximated by the Lennard-Jones (L-J) potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and the two-dimensional nanocrystal is derived. Adsorption energy and adsorption stability of a hydrogen atom are analyzed on three special sites for three kinds of typical crystal surfaces. The interaction potential of the hydrogen atom migrating along specific paths on the surface of three kinds of typical nanocrystals is illustrated and analyzed.