First-principles molecular dynamics study of water dissociation on the ��-U(1 0 0) surface

doi:10.1088/0953-8984/27/17/175005

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	First-principles molecular dynamics study of water dissociation on the ��-U(1 0 0) surface
	Yang, Yu ; Zhang, Ping
刊名	journal of physics condensed matter
	2015
DOI	10.1088/0953-8984/27/17/175005
英文摘要	Based on first-principles molecular dynamics simulations at finite temperatures, we systematically study the adsorption and dissociation of water molecules on the ??-U(1 0 0) surface. We predict that water molecules spontaneously dissociate upon approaching the native ??-U(1 0 0) surface. The dissociation results from electronic interactions between surface uranium 6d states and 1b2, 3a1, and 1b1 molecular orbitals of water. With segregated Nb atoms existing on the surface, adsorbing water molecules also dissociate spontaneously because Nb 3d electronic states can also interact with the molecular orbitals similarly. After dissociation, the isolated hydrogen atoms are found to diffuse fast on both the ??-U surface and that with a surface substitutional Nb atom, which is very similar to the 'Hot-Atom' dissociation of oxygen molecules on the Al(1 1 1) surface. From a series of consecutive molecular dynamics simulations, we further reveal that on both the ??-U surface and that with a surface substitutional Nb atom, one surface U atom will be pulled out to form the U-O-U structure after dissociative adsorption of 0.44 ML water molecules. This result indicates that oxide nucleus can form at low coverage of water adsorption on the two surfaces. ? 2015 IOP Publishing Ltd.; SCI(E); EI; 0; ARTICLE; zhang_ping@iapcm.ac.cn; 17; 27
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/328215]
专题	工学院
推荐引用方式 GB/T 7714	Yang, Yu,Zhang, Ping. First-principles molecular dynamics study of water dissociation on the ��-U(1 0 0) surface[J]. journal of physics condensed matter,2015.
APA	Yang, Yu,&Zhang, Ping.(2015).First-principles molecular dynamics study of water dissociation on the ��-U(1 0 0) surface.journal of physics condensed matter.
MLA	Yang, Yu,et al."First-principles molecular dynamics study of water dissociation on the ��-U(1 0 0) surface".journal of physics condensed matter (2015).