Chemisorption of a hydrogen adatom on metal doped α-Zr (0 0 0 1) surfaces in a vacuum and an implicit solvation environment

Nuclear Materials and Energy

Yifan Nie¹  Lian Wang²  Ben Wang²  Cheng Zeng³  Yingying Li³  Wei Xiao³ 

[1] Department of Materials Science & Engineering, the University of Texas at Dallas, Richardson, TX 75080, United States;State Nuclear Bao Ti zirconium industry company, Baoji, 721013, P R China;State Nuclear Power Research Institute, Beijing, 100029, PR China;

关键词: Hydrogen adsorption;    Zirconium;    Transition metal;    d-band model;    Implicit solvation model;   

DOI  :  10.1016/j.nme.2017.09.006

来源: DOAJ

【 摘 要 】

First-principles calculations have been carried out to investigate the adsorption of a hydrogen adatom on 24 metal doped α-Zr (0 0 0 1) surfaces in both a vacuum and an implicit solvation environment. The dopant are the elements in the 4th and 5th periods in the periodic table. Doping elements at the tail of the 4th and 5th periods can significantly reduce the hydrogen pickup in a vacuum environment. A weighted d-band center theory is used to analyze the doping effect. On the other hand, the hydrogen adsorption energies in water are relatively lower for all doped slabs and the surface adsorption of hydrogen adatom is stronger than that in a vacuum environment, especially, for the slabs with doping elements at the tail of the 4th and 5th periods. In the solvation environment, electronegativity difference affects the adsorption. Doping elements Ag, Ga, Ge, Sn, and Sb can reduce the hydrogen pickup in vacuum, while Ag and Cu can reduce the hydrogen pickup of the zirconium alloys in solvent environment.

【 授权许可】

Unknown