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

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
【摘 要】
：
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
【作 者】
：
Po-Yu Yang Shin-Pon Ju Zhu-Min Lai Jin-Yuan Hsieh 
【机 构】
：
Department of Mechanical and Electro-Mechanical Engineering,National Sun Yat-sen University,Kaohsiun
【出 处】
：
The 6th International Conference on Nanoscience and Technolo
【发表日期】
：
2015年5期
【关键词】
：
palladium nanowire Basin-Hopping Method Tight-Binding Potential Nudged Elastic B 
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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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