中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
DOI10.1021/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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