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	First-principles study of h-2 adsorption and dissociation on zr(0001)
	Zhang, Peng1,2; Wang, Shuang-Xi3; Zhao, Jian4; He, Chao-Hui2; Zhang, Ping1
刊名	Journal of nuclear materials
	2011-11-01
卷号	418期号:1-3页码:159-164
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2011.06.029
通讯作者	Zhang, ping(zhang_ping@iapcm.ac.cn)
英文摘要	The adsorption and dissociation of h-2 molecules on the zr(0001) surface are systematically investigated by using density functional theory within the generalized gradient approximation and a supercell approach. after geometry optimization, the most stable equilibrium adsorption state is found to be along the top-y entrance. by calculating the adiabatic potential energy surface, the chemisorbed molecular adsorption states are also identified to be along the parallel channel at the top site. the electronic properties of the stable chemisorbed molecular state are analyzed, which show that the interaction between the molecule and substrate is of covalent characteristic with a sizeable charge redistribution. on the other hand, the hcp site is turned out to be the most stable equilibrium adsorption site for hydrogen atom on zr(0001) surface after the dissociation of h-2. the dissociation energetics of h-2 are studied by calculating the potential energy surface and the minimum energy path of the transition state is determined by using the climb image nudged elastic band method, wherein the fcc-y channel is found to be most stable and favorable for dissociative adsorption of h-2 among the five possible dissociative paths. remarkably, we find that the adiabatic dissociation process of h-2 is an activated type but with a small energy barrier, which is well consistent with the macroscopic phenomenon that the zirconium metal is easily hydrogenated. (c) 2011 elsevier b.v. all rights reserved.
WOS关键词	AB-INITIO ; POLYCRYSTALLINE ZIRCONIUM ; ELECTRONIC-STRUCTURE ; HYDROGEN ; ZR ; OXYGEN ; POINTS
WOS研究方向	Materials Science ; Nuclear Science & Technology ; Mining & Mineral Processing
WOS类目	Materials Science, Multidisciplinary ; Nuclear Science & Technology ; Mining & Mineral Processing
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000297233500021
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2428242
专题	半导体研究所
通讯作者	Zhang, Ping
作者单位	1.Inst Appl Phys & Computat Math, LCP, Beijing 100088, Peoples R China 2.Xi An Jiao Tong Univ, Dept Nucl Sci & Technol, Xian 710049, Peoples R China 3.Chinese Acad Sci, State Key Lab Superlattices & Microstruct, Inst Semicond, Beijing 100083, Peoples R China 4.China Univ Min & Technol, State Key Lab Geomech & Deep Underground Engn, Beijing 100083, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Peng,Wang, Shuang-Xi,Zhao, Jian,et al. First-principles study of h-2 adsorption and dissociation on zr(0001)[J]. Journal of nuclear materials,2011,418(1-3):159-164.
APA	Zhang, Peng,Wang, Shuang-Xi,Zhao, Jian,He, Chao-Hui,&Zhang, Ping.(2011).First-principles study of h-2 adsorption and dissociation on zr(0001).Journal of nuclear materials,418(1-3),159-164.
MLA	Zhang, Peng,et al."First-principles study of h-2 adsorption and dissociation on zr(0001)".Journal of nuclear materials 418.1-3(2011):159-164.

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