4.6 Article

Metallic and anti-metallic properties of hydrogen adsorbed AnO2 (An = Th, U, and Pu) surfaces

期刊

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 23, 期 2, 页码 878-885

出版社

ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp04824k

关键词

-

资金

  1. National Natural Science Foundation of China [22025602, 21771167, 11902297]
  2. Science Challenge Project of China [TZ2016004]

向作者/读者索取更多资源

The effect of atomic hydrogen adsorption on AnO(2) surfaces varies depending on the type of material, with surface metallicity induced in ThO2 but strongly suppressed in UO2 and PuO2 due to electronic correlation.
The effect of atomic hydrogen adsorption on AnO(2) (An = Th, U, and Pu) surfaces is studied in the framework of density functional theory and Hubbard-corrected density functional theory. Several adsorption coverages (1/3, 1/2, 2/3, and 1 monolayer) are considered. For the band insulator ThO2, surface metallicity induced by hydrogen adsorption is observed due to the electron donation of the hydrogen to the surface. But this effect is found to be strongly suppressed by electronic correlation for the Mott insulators UO2 and PuO2 because the electrons from the adsorbed hydrogen atoms occupy the localized 5f orbitals of the surface U/Pu atoms.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据