Understanding Carbon-monoxide Oxidation Mechanism on Ultrathin Palladium Nanowires:The Density Funct

来源 :The 6th International Conference on Nanoscience and Technolo | 被引量 : 0次 | 上传用户:strongit_likai
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  The CO oxidation mechanism catalyzed by two ultrathin palladium nanowires(PdNWs)was investigated by the density functional theory(DFT)calculation.The models of two PdNWs were constructed on the basis of the simulated annealing basin-hopping method(SABH)with the tight-binding potential and the penalty method in our previous study [1,2].The low-lying adsorption configurations as well as the adsorption energies for O,O2 and CO molecules on different PdNW adsorption sites were obtained by the DFT calculation.
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