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Density functional theory study of triangular molybdenum sulfide nanocluster and CO adsorption on it
Tao Zeng1, Xiao-Dong Wen, Yong-Wang Li
1State Key Laboratory of Coal Conversion (SKLCC), Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, China.
Abstract:
A systematic density functional theory study has been carried out on the structure and stability of triangular molybdenum sulfide (MoS(x)()) models. On the basis of the structural and energetic comparison, the triangle Mo(28)S(84) (VII) cluster has been identified as a reasonable structure for triangular MoS(x)() model. Under reductive atmosphere, the most stable structure has bridging sulfur on edge sites and two H(2)S at each corner site. It is found that CO adsorption at the corner site represents the most stable conformation. Along with other stretching modes, the computed frequency at 2102 cm(-1) for CO at the corner agrees perfectly with the experimental observation.
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