Bonding Nature of Monomeric H(2)O on Pd: Orbital Cooperation and Competition

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	Bonding Nature of Monomeric H(2)O on Pd: Orbital Cooperation and Competition
	J. B. Li; S. L. Zhu; H. Li; E. E. Oguzie; Y. Li; F. H. Wang
	2009
发表期刊	Journal of Physical Chemistry C
ISSN	1932-7447
卷号	113 期号:5 页码:1931-1938
摘要	Using density functional theory (DFT) calculations, we provide a unified picture of the bonding nature of a H(2)O monomer on palladium: varying surface symmetry from hexagonal (Pd{111}) to square (Pd{100}) to rectangular (Pd{110}) lattices. Theoretical evidence shows that three distinct ranges of whole d-band energy exhibit cooperative roles in the H(2)O-Pd bonding mechanisms. Bonding states at low-energy resonances (LERs) are assisted by Pauli repulsion-induced electron rearrangement in nonbonding states around d-band centers (intermediate-energy resonances (IERs)) and by depopulation of partially filled antibonding states at high-energy resonances (HERs). Moreover, we have identified the symmetry-tuned lone-pair competitions. As the degree of surface symmetry is reduced, water adsorption consistently enhances nonsigma components of 1p-d overlaps, which originate from distinct balance between electrostatic attraction and Pauli repulsion. Furthermore, we have found divergency effects of s-d hybridization within the first substrate layer.
部门归属	[li, jibiao; zhu, shenglong; li, ying; wang, fuhui] chinese acad sci, inst met res, state key lab corros & protect, shenyang 110015, peoples r china. [li, hong] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, 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, inst met res, state key lab corros & protect, 62 wencui rd, shenyang 110015, peoples r china;jibiaoli@imr.ac.cn fhwang@imr.ac.cn
关键词	Scanning-tunneling-microscopy Water-adsorption Electronic-structure Metal-surfaces 1st Principles Slab Model Molecules Ice Pd(111) Interfaces
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32023
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,H. Li,et al. Bonding Nature of Monomeric H(2)O on Pd: Orbital Cooperation and Competition[J]. Journal of Physical Chemistry C,2009,113(5):1931-1938.
APA	J. B. Li,S. L. Zhu,H. Li,E. E. Oguzie,Y. Li,&F. H. Wang.(2009).Bonding Nature of Monomeric H(2)O on Pd: Orbital Cooperation and Competition.Journal of Physical Chemistry C,113(5),1931-1938.
MLA	J. B. Li,et al."Bonding Nature of Monomeric H(2)O on Pd: Orbital Cooperation and Competition".Journal of Physical Chemistry C 113.5(2009):1931-1938.