Bonding Nature of Monomeric H2O on Pd: Orbital Cooperation and Competition

doi:10.1021/jp809595y

IMR OpenIR

	Bonding Nature of Monomeric H2O on Pd: Orbital Cooperation and Competition
	Li, Jibiao 1; Zhu, Shenglong 1; Li, Hong 2; Oguzie, Emeka. E.3; Li, Ying 1; Wang, Fuhui 1
通讯作者	Wang, Fuhui(fhwang@imr.ac.cn)
	2009-02-05
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 H2O 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 H2O-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.
DOI	10.1021/jp809595y
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000262902800040
出版者	AMER CHEMICAL SOC
引用统计	被引频次：13[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/321006/95836
专题	中国科学院金属研究所
通讯作者	Wang, Fuhui
作者单位	1.Chinese Acad Sci, Inst Met Res, State Key Lab Corros & Protect, Shenyang 110015, Peoples R China 2.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China 3.Fed Univ Technol Owerri, Dept Chem, Electrochem & Mat Sci Res Lab, Owerri, Nigeria
推荐引用方式 GB/T 7714	Li, Jibiao,Zhu, Shenglong,Li, Hong,et al. Bonding Nature of Monomeric H2O on Pd: Orbital Cooperation and Competition[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2009,113(5):1931-1938.
APA	Li, Jibiao,Zhu, Shenglong,Li, Hong,Oguzie, Emeka. E.,Li, Ying,&Wang, Fuhui.(2009).Bonding Nature of Monomeric H2O on Pd: Orbital Cooperation and Competition.JOURNAL OF PHYSICAL CHEMISTRY C,113(5),1931-1938.
MLA	Li, Jibiao,et al."Bonding Nature of Monomeric H2O on Pd: Orbital Cooperation and Competition".JOURNAL OF PHYSICAL CHEMISTRY C 113.5(2009):1931-1938.