Bonding Nature of Monomeric H(2)O on Pd: Orbital Cooperation and Competition
文献类型：期刊论文
| 作者 | J. B. Li ; S. L. Zhu ; H. Li ; E. E. Oguzie ; Y. Li ; F. H. Wang |
| 刊名 | Journal of Physical Chemistry C
 |
| 出版日期 | 2009 |
| 卷号 | 113期号:5页码:1931-1938 |
| 关键词 | scanning-tunneling-microscopy water-adsorption electronic-structure metal-surfaces 1st principles slab model molecules ice pd(111) interfaces |
| ISSN号 | 1932-7447 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32023]  |
| 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,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. |
入库方式： OAI收割
来源：金属研究所
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