Advance Search
Volume 41 Issue 2
Apr.  2020
Turn off MathJax
Article Contents
Chen Wu, Zhang Hengquan, Ye Xiaofeng, Zeng Jing, Xiao Hongxing, Zhou Mengbing. First-Principle Study of H Atom Adsorption on Zr(0001) Surface[J]. Nuclear Power Engineering, 2020, 41(2): 22-26.
Citation: Chen Wu, Zhang Hengquan, Ye Xiaofeng, Zeng Jing, Xiao Hongxing, Zhou Mengbing. First-Principle Study of H Atom Adsorption on Zr(0001) Surface[J]. Nuclear Power Engineering, 2020, 41(2): 22-26.

First-Principle Study of H Atom Adsorption on Zr(0001) Surface

  • Publish Date: 2020-04-11
  • The adsorption sites and mechanism of H atom on α-Zr(0001) surface were calculated and analyzed from microstructure, adsorption probability, adsorption energy, Mulliken charge population and density of state, and etc. based on the integration of Monte Carlo (MC) simulation and first-principle density functional theory (DFT) method. The results indicated that the H atom firstly generated physical adsorption on the Zr(0001) surface and then changes to chemical adsorption. The charge continuously transferred from the surface Zr(0001) atoms to the H atom throughout the entire process, and finally stabilized. Furthermore, the H atom directly bonded with the most surface Zr(0001) atoms after stable adsorption, and the major contribution of Zr-H bond was made by partial density of state of H(s), Zr(s) and Zr(d) orbitals. Comprehensive analysis shows that the priority order of the adsorption sites of H atoms on the Zr(0001) surface is hexagonal close packed gap (hcp)> face centered cubic gap (fcc)>bridge, and the top site is the impossible adsorption site.

     

  • loading
  • 加载中

Catalog

    通讯作者: 陈斌, bchen63@163.com
    • 1. 

      沈阳化工大学材料科学与工程学院 沈阳 110142

    1. 本站搜索
    2. 百度学术搜索
    3. 万方数据库搜索
    4. CNKI搜索

    Article Metrics

    Article views (331) PDF downloads(4) Cited by()
    Proportional views
    Related

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return