First-principles study of the adsorption properties of atoms and molecules on UN2 (001) surface

被引：4

作者：

Xu, Mengjuan ^{[1
]}

Liu, Guangdong ^{[1
]}

Ao, Bingyun ^{[2
]}

Chen, Piheng ^{[2
]}

Hu, Wangyu ^{[1
]}

Deng, Huiqiu ^{[1
]}

机构：

[1] Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China

[2] Sci & Technol Surface Phys & Chem Lab, Mianyang 621907, Peoples R China

来源：

JOURNAL OF NUCLEAR MATERIALS | 2017年 / 493卷

基金：

中国国家自然科学基金;

关键词：

Surface adsorption; Uranium dinitride; Preferred sites; Density functional theory calculations; DENSITY-FUNCTIONAL THEORY; ACCIDENT-TOLERANT; URANIUM SESQUINITRIDE; WATER-ADSORPTION; DISSOCIATION; FUEL; H2O; DFT; OXYGEN; O-2;

D O I：

10.1016/j.jnucmat.2017.05.049

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Uranium nitrides are one kind of accident-tolerant fuels and have been paid more attention recently. With the first-principles Density-Functional Theory (DFT) calculations, the adsorptions properties of some typical atoms, molecules and radical (including O, H, H-2, O-2, H2O and OH) adsorbed on the UN2 (001) surface have been studied in the present work. The preferred sites and stable configurations for those adsorbates on the UN2 (001) surface have been obtained. It's found that O or H atom prefers to be adsorbed at the bridge site; O-2 adsorption will dissociate into two O atoms and occupy the nearest neighbor bridge sites; the interaction between H-2 molecule and the UN2 (001) surface is very weak; OH prefers to occupy the bridge site with its O-H bond vertical to the surface; the surface adsorption of H2O is non-dissociated and adsorption energies are dependent on the initial structures and adsorption modes. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：124 / 131

页数：8

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