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学科主题: 物理化学
题名: First principles study on the origin of the different selectivity for methanol steam reforming on Cu(111) and Pd(111)
作者: Gu XK(顾向奎) ;  Li WX(李微雪)
会议文集: On-Site Program
会议名称: 241st American Chemical Society National Meeting & Exposition
会议日期: 2011-3-27
出版日期: 2011
会议地点: Anaheim,California
通讯作者: 李微雪
出版者: 待补充
出版地: 待补充
合作性质: 分会特邀报告
部门归属: 507
主办者: American Chemical Society
摘要: Methanol steam reforming (MSR) is an important industrial process for hydrogen production, and fundamental understanding of the reaction mechanism is crucial to improve the catalytic activity and selectivity. Despite of the numerous investigations on the MSR reaction, the controversy remains, and a number of mechanisms including methanol decomposition followed by water gas shift reaction, mechanism via methyl formate or formaldehyde, have been proposed. Experimentally, the remarkable different CO2 selectivity of the MSR reaction over supported copper and group VIII metals have been reported too. Theoretically, to best of our knowledge, detailed mechanistic study on the activity and selectivity of the whole MSR reaction on Cu and Pd and the origin of their different selectivity are not available yet. To shed light on the activity and selectivity of the overall MSR reaction, we present here a detailed density functional theory study of the MSR reaction mechanism on Cu(111) and Pd(111) surfaces.
英文摘要: Methanol steam reforming (MSR) is an important industrial process for hydrogen production, and fundamental understanding of the reaction mechanism is crucial to improve the catalytic activity and selectivity. Despite of the numerous investigations on the MSR reaction, the controversy remains, and a number of mechanisms including methanol decomposition followed by water gas shift reaction, mechanism via methyl formate or formaldehyde, have been proposed. Experimentally, the remarkable different CO2 selectivity of the MSR reaction over supported copper and group VIII metals have been reported too. Theoretically, to best of our knowledge, detailed mechanistic study on the activity and selectivity of the whole MSR reaction on Cu and Pd and the origin of their different selectivity are not available yet. To shed light on the activity and selectivity of the overall MSR reaction, we present here a detailed density functional theory study of the MSR reaction mechanism on Cu(111) and Pd(111) surfaces.
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115938
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Gu XK,Li WX. First principles study on the origin of the different selectivity for methanol steam reforming on Cu(111) and Pd(111)[C]. 见:241st American Chemical Society National Meeting & Exposition. Anaheim,California. 2011-3-27.
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