Bonding Nature of Monomeric H2O on Pd: Orbital Cooperation and Competition
文献类型：期刊论文
| 作者 | Li, Jibiao1; Zhu, Shenglong1; Li, Hong2; Oguzie, Emeka. E.3; Li, Ying1; Wang, Fuhui1 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2009-02-05 |
| 卷号 | 113期号:5页码:1931-1938 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/jp809595y |
| 通讯作者 | Wang, Fuhui(fhwang@imr.ac.cn) |
| 英文摘要 | 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. |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000262902800040 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.imr.ac.cn/handle/321006/95835]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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