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首页> 外文期刊>The Journal of Chemical Physics >Theoretical study of CH4 photodissociation on Pd and Ni(111) surfaces
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Theoretical study of CH4 photodissociation on Pd and Ni(111) surfaces

机译：CH4在Pd和Ni（111）表面上光解离的理论研究

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Photofragmentations of a methane molecule adsorbed on Pd and Ni(111) surfaces have been studied by means of density functional theory (DFT) and ab initio molecular orbital calculations. The metal surfaces were represented approximately by finite metal clusters M-n (n = 1, 7, 10). The CH4-3s Rydberg excited state is found to be stabilized by about 2.0 and 1.5 eV through the physisorption on Pd and Ni metal surfaces, respectively. This stabilization can be understood as the results of the electron transfer from adsorbates to metal surfaces through an overlap between the CH4 Rydberg orbital and the metal s orbital. Potential energies of the ground and several excited states for the H3C ... HMn system as functions of the C ... H distance suggest that the charge transfer states lead to the fragmentation of CH4 to CH3 and H. The CH4 photodissociation for Pd and Ni(111) surfaces occurs through a direct excitation and the mechanism is basically the same as what we found for the CH4/Pt(111) system [J. Chem. Phys. 107, 415 (1997)]. (C) 1998 American Institute of Physics. [S0021-9606(98)31148-4]. [References: 35]
机译：已通过密度泛函理论（DFT）和从头算分子轨道计算的方法研究了吸附在Pd和Ni（111）表面的甲烷分子的光碎化。金属表面大约由有限的金属簇M-n（n = 1、7、10）表示。通过分别在Pd和Ni金属表面上的物理吸附，发现CH4-3s的Rydberg激发态分别稳定了约2.0和1.5 eV。这种稳定作用可以理解为电子通过CH4 Rydberg轨道和金属s轨道之间的重叠从吸附质转移到金属表面的结果。 H3C ... HMn系统的基态势能和若干激发态与C ... H距离的关系表明电荷转移态导致CH4分裂为CH3和H。CH4对Pd和H的光解离。 Ni（111）表面是通过直接激发产生的，其机理与我们在CH4 / Pt（111）系统中发现的机理基本相同[J.化学物理107，415（1997）]。 （C）1998美国物理研究所。 [S0021-9606（98）31148-4]。 [参考：35]

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