Water adsorption on Pd {100} from first principles

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	Water adsorption on Pd {100} from first principles
	J. B. Li; S. L. Zhu; Y. Li; F. H. Wang
	2007
发表期刊	Physical Review B
ISSN	1098-0121
卷号	76 期号:23
摘要	The adsorption of isolated H(2)O on Pd {100} has been investigated by density functional theory calculations. We have presented a detailed picture for the adsorption of water monomer on various high-symmetry sites of the surface. We have demonstrated that other d orbitals are responsible for the water adsorptions, in addition to the well-recognized role of d(z)(2) orbital. Furthermore, Pd 5 s state was found to play an essential role in water adsorptions including the favored on-top case. Our findings augment existing knowledge of the electronic nature of water-metal interactions.
部门归属	[li, jibiao; zhu, shenglong; li, ying; wang, fuhui] chinese acad sci, inst met res, state key lab corros & protect, shenyang 110016, peoples r china.;li, jb (reprint author), chinese acad sci, inst met res, state key lab corros & protect, 62 wencui rd, shenyang 110016, peoples r china;jibiaoli@imr.ac.cn fhwang@imr.ac.cn
关键词	Generalized Gradient Approximation Thermal-desorption Surface-structures Low-temperatures Pd(111) Hydrogen Palladium Oxygen Spectroscopy Molecules
URL	查看原文
WOS记录号	WOS:000251986500118
引用统计	被引频次：22[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33635
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. B. Li,S. L. Zhu,Y. Li,et al. Water adsorption on Pd {100} from first principles[J]. Physical Review B,2007,76(23).
APA	J. B. Li,S. L. Zhu,Y. Li,&F. H. Wang.(2007).Water adsorption on Pd {100} from first principles.Physical Review B,76(23).
MLA	J. B. Li,et al."Water adsorption on Pd {100} from first principles".Physical Review B 76.23(2007).