First-principles study of water adsorption and dissociation on the UO2 (111), (110) and (100) surfaces

	First-principles study of water adsorption and dissociation on the UO2 (111), (110) and (100) surfaces
	Bo T(薄涛); Lan JH(兰建慧); Bo, T; Lan, JH; Zhao, YL; Zhang, YJ; He, CH; Chai, ZF; Shi, WQ; Zhang YJ(张玉娟)
刊名	JOURNAL OF NUCLEAR MATERIALS
	2014
卷号	454 期号:1-3 页码:446-454
英文摘要	The adsorption and dissociation behaviors of water molecule on the UO2 (1 1 1), (1 1 0) and (1 0 0) surfaces were investigated using first-principles methods within the DFT+U framework. For a single water molecule at 1/4 ML coverage, the molecular adsorption exhibits comparable adsorption energies with the dissociative adsorption on the (1 1 1) surface, while it is far less stable than the dissociative adsorption on the (1 1 0) and (1 0 0) surfaces. We find that the adsorbed molecular and dissociative water tend to cluster on low-index UO2 surfaces by forming hydrogen-bond networks. The adsorption stability of water depends on the synergistic effect of hydrogen bonding interaction and steric effect between adsorbates. The mixed adsorption configuration of molecular and dissociative water in 1:1 mol ratio is found to be thermally more stable on the UO2 (1 1 1) and (1 1 0) surfaces. (C) 2014 Elsevier B.V. All rights reserved.
学科主题	Materials Science; Nuclear Science & Technology; Mining & Mineral Processing
收录类别	SCI
WOS记录号	WOS:000344428900058
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/225131]
专题	高能物理研究所_院士
推荐引用方式 GB/T 7714	Bo T,Lan JH,Bo, T,et al. First-principles study of water adsorption and dissociation on the UO2 (111), (110) and (100) surfaces[J]. JOURNAL OF NUCLEAR MATERIALS,2014,454(1-3):446-454.
APA	薄涛.,兰建慧.,Bo, T.,Lan, JH.,Zhao, YL.,...&石伟群.(2014).First-principles study of water adsorption and dissociation on the UO2 (111), (110) and (100) surfaces.JOURNAL OF NUCLEAR MATERIALS,454(1-3),446-454.
MLA	薄涛,et al."First-principles study of water adsorption and dissociation on the UO2 (111), (110) and (100) surfaces".JOURNAL OF NUCLEAR MATERIALS 454.1-3(2014):446-454.