First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)
文献类型：期刊论文
| 作者 | Zhang, Zhaojun1,2; Liu, Tianhui1,2,3; Fu, Bina1,2; Yang, Xueming1,2,3,4,5; Zhang, Dong H.1,2,4,5 |
| 刊名 | NATURE COMMUNICATIONS
 |
| 出版日期 | 2016-06-01 |
| 卷号 | 7 |
| ISSN号 | 2041-1723 |
| DOI | 10.1038/ncomms11953 |
| 文献子类 | Article |
| 英文摘要 | Despite significant progress made in the past decades, it remains extremely challenging to investigate the dissociative chemisorption dynamics of molecular species on surfaces at a full-dimensional quantum mechanical level, in particular for polyatomic-surface reactions. Here we report, to the best of our knowledge, the first full-dimensional quantum dynamics study for the dissociative chemisorption of H2O on rigid Cu(111) with all the nine molecular degrees of freedom fully coupled, based on an accurate full-dimensional potential energy surface. The full-dimensional quantum mechanical reactivity provides the dynamics features with the highest accuracy, revealing that the excitations in vibrational modes of H2O are more efficacious than increasing the translational energy in promoting the reaction. The enhancement of the excitation in asymmetric stretch is the largest, but that of symmetric stretch becomes comparable at very low energies. The full-dimensional characterization also allows the investigation of the validity of previous reduced-dimensional and approximate dynamical models. |
| WOS关键词 | CHEMICALLY ACCURATE SIMULATION ; MODE-SPECIFICITY ; METAL-SURFACES ; METHANE ; WATER ; H-2 ; NI(100) ; ENERGY ; NI(111) ; CH4 |
| WOS研究方向 | Science & Technology - Other Topics |
| 语种 | 英语 |
| WOS记录号 | WOS:000378008600001 |
| 出版者 | NATURE PUBLISHING GROUP |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170556]  |
| 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, 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 4.Univ Sci & Technol China, Ctr Adv Chem Phys, Hefei 230026, Peoples R China 5.Univ Sci & Technol China, Frontier Ctr Quantum Sci & Technol 2011, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Zhaojun,Liu, Tianhui,Fu, Bina,et al. First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)[J]. NATURE COMMUNICATIONS,2016,7. |
| APA | Zhang, Zhaojun,Liu, Tianhui,Fu, Bina,Yang, Xueming,&Zhang, Dong H..(2016).First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111).NATURE COMMUNICATIONS,7. |
| MLA | Zhang, Zhaojun,et al."First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)".NATURE COMMUNICATIONS 7(2016). |
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。