【摘 要】
：
We studied the catalytic decomposition of N2O on the Au19Pd and Au19Pt via the program package Drmol3 of Materials Studio of Accelrys Inc.It is noted that t
【机 构】
：
福州大学化学系,福建福州350116
【出 处】
：
第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
We studied the catalytic decomposition of N2O on the Au19Pd and Au19Pt via the program package Drmol3 of Materials Studio of Accelrys Inc.It is noted that the N2O decomposition on the surface of the Au-Pd alloy is along the Langmuir-Hinshelwood channel.Therefore we have investigated the activities of these two clusters for N2O decomposition as a function of the LH channel, which indicates the platinum and palladium have activities for N2O decomposition,especially palladium in this study.Meanwhile comparison between this work and the theoretical study on the periodic systems suggests that these two clusters can be used as catalysts for N2O decomposition, especially Au19Pd cluster.Furthermore the O2 desorption in this study is no longer a rate-limiting step in the process of N2O decomposition on the Au19Pd and Au19Pt clusters, which can enhance the catalytic activity of these two clusters for N2O decomposition.
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