Mode specificity for the dissociative chemisorption of H2O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface
文献类型：期刊论文
| 作者 | Liu, Tianhui1,2,3; Zhang, Zhaojun1,2; Fu, Bina1,2; Yang, Xueming1,2,3; Zhang, Dong H.1,2 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2016-03-28 |
| 卷号 | 18期号:12页码:8537-8544 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c6cp00034g |
| 文献子类 | Article |
| 英文摘要 | The mode-specific dynamics for the dissociative chemisorption of H2O on Cu(111) is first investigated by seven-dimensional quantum dynamics calculations, based on an accurately fitted potential energy surface (PES) recently developed by neural network fitting to DFT energy points. It is indicated that excitations in all three vibrational modes have a significant impact on reactivity, which are more efficacious than increasing the translational energy in promoting the reaction, with the largest enhancement for the excitation in the asymmetric stretching mode. There is large discrepancy between the six-dimensional reactivities with fixed azimuthal angles and seven-dimensional results, revealing that the 6D "flat surface" model cannot accurately characterize the reaction dynamics. The azimuthal angle-averaging approach is validated for vibrational excited states of the reactant, where the 7D mode-specific probability can be well reproduced by averaging the 6D azimuthal angle-fixed probabilities over 18 angles. |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; WAVE BASIS-SET ; HYDROGEN-ATOMS ; METAL-SURFACES ; BOND ; MOLECULES ; WATER ; METHANE ; NI(100) ; SELECTIVITY |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000372249100024 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170980]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Fu, Bina; Zhang, Dong H. |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 3.Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Tianhui,Zhang, Zhaojun,Fu, Bina,et al. Mode specificity for the dissociative chemisorption of H2O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(12):8537-8544. |
| APA | Liu, Tianhui,Zhang, Zhaojun,Fu, Bina,Yang, Xueming,&Zhang, Dong H..(2016).Mode specificity for the dissociative chemisorption of H2O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(12),8537-8544. |
| MLA | Liu, Tianhui,et al."Mode specificity for the dissociative chemisorption of H2O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.12(2016):8537-8544. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。