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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); Chai ZF(柴之芳); Shi WQ(石伟群)
2014
发表期刊JOURNAL OF NUCLEAR MATERIALS
卷号454期号:1-3页码:446-454
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.
学科领域Materials Science; Nuclear Science & Technology; Mining & Mineral Processing
DOI10.1016/j.jnucmat.2014.09.001
收录类别SCI
WOS记录号WOS:000344428900058
引用统计
被引频次:15[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/225131
专题院士
多学科研究中心
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.
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