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Water adsorption on Pd {100} from first principles

文献类型:期刊论文

作者J. B. Li ; S. L. Zhu ; Y. Li ; F. H. Wang
刊名Physical Review B
出版日期2007
卷号76期号:23
关键词generalized gradient approximation thermal-desorption surface-structures low-temperatures pd(111) hydrogen palladium oxygen spectroscopy molecules
ISSN号1098-0121
中文摘要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.
原文出处://WOS:000251986500118
公开日期2012-04-13
源URL[http://ir.imr.ac.cn/handle/321006/33635]  
专题金属研究所_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).

入库方式: OAI收割

来源:金属研究所

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