Tensile strain induced surface reactions for co-adsorption of H2O and OH- on vacancy Al (111) surface

被引：5

作者：

Chen, Bao ^{[1
]}

Zhang, Chuan-Hui ^{[1
]}

Jin, Ying ^{[1
]}

机构：

[1] Univ Sci & Technol Beijing, Natl Ctr Mat Serv Safety, Beijing 102206, Peoples R China

来源：

VACUUM | 2021年 / 192卷

关键词：

DFT; Aluminum; Strain; Vacancy surface; Dissociation of H2O; DENSITY-FUNCTIONAL THEORY; ADSORPTION; DISSOCIATION; REACTIVITY; ACTIVATION; EVOLUTION; EXCHANGE; CU(111); STRESS; ATOMS;

D O I：

10.1016/j.vacuum.2021.110459

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The strain and stress are important factors for influencing the performances of transition metal surface. The coadsorption H2O and OH- on vacancy Al (111) surface under tensile strain conditions was investigated based on the density functional theory. We found that OH- can induce dissociation of H2O molecules, the dissociation phenomenon only occurs on three special configurations. The lattice distortion of vacancy Al surface is more sensitive to strain than the perfect surface, and the description of vacancy formation energy and surface energy is limited by the strain of each time. Although the strain cannot change the reaction path of H2O on the dissociated surfaces, it can reduce the energy barrier of the dissociation reaction and induce more stable adsorption of the reactants on the vacancy Al surface, promoting erosion of Al surface.

引用

页数：11

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