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

doi:10.1016/j.jnucmat.2017.05.026

	First-principles study of water reacting with the (110) surface of uranium mononitride
	Bo, T; Shi WQ(石伟群); Chai ZF(柴之芳); Shi, WQ; Chai, ZF; He, CH; Zhao, YL; Bo T(薄涛); Lan JH(蓝建慧); Lan, JH
刊名	JOURNAL OF NUCLEAR MATERIALS
	2017
卷号	492 页码:244-252
关键词	First principles Uranium mononitride Surface adsorption Water ab initio atomistic thermodynamic
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2017.05.026
文献子类	Article
英文摘要	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.
电子版国际标准刊号	1873-4820
WOS关键词	DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; ELASTIC BAND METHOD ; NUCLEAR-FUELS ; THERMODYNAMIC PROPERTIES ; SADDLE-POINTS ; BASIS-SET ; NITRIDE ; OXIDATION
WOS研究方向	Materials Science ; Nuclear Science & Technology
语种	英语
WOS记录号	WOS:000404701300032
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/284825]
专题	高能物理研究所_多学科研究中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Bo, T,Shi WQ,Chai ZF,et al. First-principles study of water reacting with the (110) surface of uranium mononitride[J]. JOURNAL OF NUCLEAR MATERIALS,2017,492:244-252.
APA	Bo, T.,石伟群.,柴之芳.,Shi, WQ.,Chai, ZF.,...&Lan, JH.(2017).First-principles study of water reacting with the (110) surface of uranium mononitride.JOURNAL OF NUCLEAR MATERIALS,492,244-252.
MLA	Bo, T,et al."First-principles study of water reacting with the (110) surface of uranium mononitride".JOURNAL OF NUCLEAR MATERIALS 492(2017):244-252.