Electronic structure of monomeric water adsorption on Ni{111}: Beyond the general model

IMR OpenIR

	Electronic structure of monomeric water adsorption on Ni{111}: Beyond the general model
	J. B. Li; S. L. Zhu; Y. Li; E. E. Oguzie; F. H. Wang
	2008
发表期刊	Journal of Physical Chemistry C
ISSN	1932-7447
卷号	112 期号:22 页码:8301-8303
摘要	The adsorption of an H2O molecule on Ni{111} has been investigated by density functional theory (DFT) calculations. In addition to the consensus between previously reported experimental data and our DFT results arrived at via the surface relaxation pattern, the electron work function and energy levels of a free H2O, as well as the adsorption energy, we have further presented a previously unrecognized electronic picture for the stable on-top adsorption, by analysis of projected density of states. We have provided clear evidence that the Ni 3p orbitals (p(z) and p(y)), specifically the hybrid orbitals: 3p(z)-2p(z), 3p(y)-2p(z), 3p(z)-2p(y), and 3p(y)-2p(y), play crucial roles in the water bonding at the surface. Our results thus offer a new and inclusive understanding of the electronic nature, which is beyond the conventional model of 3a(1)-3p(z) and 3a(1)-3p(y) interactions.
部门归属	[li, jibiao; zhu, shenglong; li, ying; wang, fuhui] chinese acad sci, state key lab corros & protect, inst met res, shenyang 111116, peoples r china. [oguzie, emeka e.] fed univ technol owerri, dept chem, electrochem & mat sci res lab, owerri, nigeria.;wang, fh (reprint author), chinese acad sci, state key lab corros & protect, inst met res, 62 wencui rd, shenyang 111116, peoples r china;fhwang@imr.ac.cn
关键词	H2o Adsorption Surfaces Interface Molecules
URL	查看原文
WOS记录号	WOS:000256265100034
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/321006/32872
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. Electronic structure of monomeric water adsorption on Ni{111}: Beyond the general model[J]. Journal of Physical Chemistry C,2008,112(22):8301-8303.
APA	J. B. Li,S. L. Zhu,Y. Li,E. E. Oguzie,&F. H. Wang.(2008).Electronic structure of monomeric water adsorption on Ni{111}: Beyond the general model.Journal of Physical Chemistry C,112(22),8301-8303.
MLA	J. B. Li,et al."Electronic structure of monomeric water adsorption on Ni{111}: Beyond the general model".Journal of Physical Chemistry C 112.22(2008):8301-8303.