Eight-Dimensional Quantum Dynamics Study of CH4 and CD4 Dissociation on Ni(100) Surface
文献类型：期刊论文
| 作者 | Zhang, Dong H.2,3; Shen, Xiangjian1; Zhang, Zhaojun2,3 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2016-09-15 |
| 卷号 | 120期号:36页码:20199-20205 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.6b07265 |
| 文献子类 | Article |
| 英文摘要 | Methane dissociation on Ni(100) surface is one of the benchmark systems for exploring polyatomic molecular gas-surface reaction dynamics. We here present an eight-dimensional quantum dynamics study based on developing a highly accurate, 15-dimensional potential energy surface(PES). The CH4 interacting on a rigid Ni(100) surface is described with the methodology of neural network (NN) fit to plenty of ab initio configuration energy points. With the best-fitting NN(PES), we obtain the sticking probability S-0 of ground state (GS) CH4 and its isotopologue CD4 on a rigid Ni(100) from some direct quantum dynamics simulations. The promising azimuth-averaged and site averaged approaches are employed to treat the influence of surface impact sites. The improved nonlinear lattice-sudden model is considered for the surface temperature effect. The final S-0 of GS CH4 on Ni(100) surface at 475 K is in excellent agreement with two sets of available experiments. Furthermore, we calculate the So of GS CD4 on Ni(100) surface at 475 K. It is much lower than that GS CH4, which mainly contributes from the zero-point vibrational energy difference. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; UNIMOLECULAR RATE THEORY ; WAVE BASIS-SET ; METAL-SURFACES ; CHEMISORPTION ; METHANE ; MODE ; BOND ; REACTIVITY ; NI(111) |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000383641700033 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170162]  |
| 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 | Zhang, Dong H.; Zhang, Zhaojun |
| 作者单位 | 1.Zhengzhou Univ, Sch Chem Engn & Energy, Res Ctr Heterogeneous Catalysis & Engn Sci, Zhengzhou 450001, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Dong H.,Shen, Xiangjian,Zhang, Zhaojun. Eight-Dimensional Quantum Dynamics Study of CH4 and CD4 Dissociation on Ni(100) Surface[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(36):20199-20205. |
| APA | Zhang, Dong H.,Shen, Xiangjian,&Zhang, Zhaojun.(2016).Eight-Dimensional Quantum Dynamics Study of CH4 and CD4 Dissociation on Ni(100) Surface.JOURNAL OF PHYSICAL CHEMISTRY C,120(36),20199-20205. |
| MLA | Zhang, Dong H.,et al."Eight-Dimensional Quantum Dynamics Study of CH4 and CD4 Dissociation on Ni(100) Surface".JOURNAL OF PHYSICAL CHEMISTRY C 120.36(2016):20199-20205. |
入库方式： OAI收割
来源：大连化学物理研究所
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