First-principles study of water reacting with the (110) surface of uranium mononitride

被引：6

作者：

Bo, Tao ^{[1
,2
,3
,4
]}

Lan, Jian-Hui ^{[2
,3
]}

Zhao, Yao-Lin ^{[1
]}

He, Chao-Hui ^{[1
]}

Chai, Zhi-Fang ^{[2
,3
]}

Shi, Wei-Qun ^{[2
,3
]}

机构：

[1] Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China

[2] Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China

[3] Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China

[4] Chinese Acad Sci, Inst High Energy Phys, CSNS, Dongguan 523803, Peoples R China

来源：

JOURNAL OF NUCLEAR MATERIALS | 2017年 / 492卷

基金：

中国国家自然科学基金;

关键词：

First principles; Uranium mononitride; Surface adsorption; Water; ab initio atomistic thermodynamic; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; ELASTIC BAND METHOD; THERMODYNAMIC PROPERTIES; INITIO; NITRIDE; CHEMISORPTION; OXIDATION; CORROSION; UN(001);

D O I：

10.1016/j.jnucmat.2017.05.026

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The adsorption and dissociation behaviors of water on the UN (110) surface have been investigated by using DFT + U method in combination with ab initio atomistic thermodynamic simulations. The most stable adsorption site for H, O, and OH adsorption is the uranium bridge site. For a water monomer, the adsorption energies are -0.90, -3.23, and -4.46 eV for the most stable molecular, partially dissociative, and completely dissociative adsorption, respectively. The dissociation of water from H2O to OH and H has a very small energy barrier, while from OH to O and H has a high energy barrier of 1.63 eV. The coverage dependence for molecular adsorption is not obvious, while for partially dissociative and completely dissociative adsorption, the coverage dependence is quite obvious. Besides, we have investigated the adsorption of water under different temperature and pressure conditions by using the "ab initio atomistic thermodynamic" method. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：244 / 252

页数：9

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