Molecular mechanisms of a single H2O diffusion on palladium surfaces

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	Molecular mechanisms of a single H2O diffusion on palladium surfaces
	J. B. Li; S. L. Zhu; Y. Li; F. H. Wang
	2008
发表期刊	Journal of the American Chemical Society
ISSN	0002-7863
卷号	130 期号:33 页码:11140-11142
摘要	Surface diffusion of a water monomer is not as simple as previously imagined. Using state-of-the-art density functional theory, we have obtained important molecular insights relating to the elementary steps of atop-to-atop diffusion of a water monomer. We provide theoretical evidence for an anisotropic effect of rotation-jump coupling on Pd{100}; the preference of H-clown tumbling motion along the nearest-neighbor direction of the square lattice was identified. The tumbling motion is attributed to quantum-tunneling-assisted diffusion, while the next-neighbor motion on the square lattice as well as the nearest-neighbor motion on Pd{111} favors molecular-axis-guided classical hopping motion whenever possible. The physical origin of the classical diffusions is discussed in the framework of the electronic structure. Our study gives useful direction for further studies on molecular couplings in the elementary steps.
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	Water Dynamics Adsorption Pd(111) Pd(100)
URL	查看原文
WOS记录号	WOS:000258415900059
引用统计	被引频次：11[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/321006/32873
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. Molecular mechanisms of a single H2O diffusion on palladium surfaces[J]. Journal of the American Chemical Society,2008,130(33):11140-11142.
APA	J. B. Li,S. L. Zhu,Y. Li,&F. H. Wang.(2008).Molecular mechanisms of a single H2O diffusion on palladium surfaces.Journal of the American Chemical Society,130(33),11140-11142.
MLA	J. B. Li,et al."Molecular mechanisms of a single H2O diffusion on palladium surfaces".Journal of the American Chemical Society 130.33(2008):11140-11142.