Effect of Lattice Motion on Dissociation and Recombination Rates of H-2 on Ni(100) Surface

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	Effect of Lattice Motion on Dissociation and Recombination Rates of H-2 on Ni(100) Surface
	Wang, Wenji ; Zhao, Yi ; Zhao Y(赵仪)
刊名	http://dx.doi.org/10.1021/jp406000f
	2013
关键词	QUANTUM INSTANTON APPROXIMATION THERMAL RATE CONSTANTS PATH-INTEGRAL EVALUATION METAL-SURFACES NI-SURFACES MOLECULAR-HYDROGEN CHEMICAL-REACTIONS NI(111) SURFACES PROTON-TRANSFER DYNAMICS
英文摘要	National Natural Science Foundation of China [21143007, 21203151]; National Basic Research Program of China (973 Program) [2013CB834602]; Foundation of the State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University [201116]; The rate constants and kinetic isotope effects of H-2 dissociation and recombination on Ni(100) surface are calculated by using the quantum instanton method, together with path integral Monte Carlo and adaptive umbrella sampling techniques. The Ni(100) surface model containing 104 nickel atoms and the potential energy surface based on the embedded diatomics in molecules are used. For the H-2 dissociation, the results on the rigid lattice are consistent with experimental data. Compared to the rigid lattice, the classical and quantum motions of the lattice further enhance the dissociation rates by 18 and 49% at 300 K. The calculated kinetic isotope effects show that the H-2 always has the largest rate, while the D-2 has the smallest one. For the H-2 recombination, however, the effects of lattice motions on the rates are different from those for the dissociation, that is, compared to the rigid lattice, both the classical and quantum motions of the lattice lower the recombination rates. The possible mechanism is analyzed by the corresponding free energy profiles.
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89223]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wang, Wenji,Zhao, Yi,Zhao Y. Effect of Lattice Motion on Dissociation and Recombination Rates of H-2 on Ni(100) Surface[J]. http://dx.doi.org/10.1021/jp406000f,2013.
APA	Wang, Wenji,Zhao, Yi,&赵仪.(2013).Effect of Lattice Motion on Dissociation and Recombination Rates of H-2 on Ni(100) Surface.http://dx.doi.org/10.1021/jp406000f.
MLA	Wang, Wenji,et al."Effect of Lattice Motion on Dissociation and Recombination Rates of H-2 on Ni(100) Surface".http://dx.doi.org/10.1021/jp406000f (2013).