Catalytic characteristics of active corner sites in CoMoS nanostructure hydrodesulfurization - A mechanism study based on DFT calculations

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• 作者：Sijia Ding ; Shujiao Jiang ; Yasong Zhou ; ^{zhouyasong2011@163.com} ; Qiang Wei ; Wenwu Zhou
• 关键词：CoMoS ; Hydrodesulfurization ; Corner ; Coordinatively unsaturated active site
• 刊名：Journal of Catalysis
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：345
• 期：Complete
• 页码：24-38
• 全文大小：4536 K
• 卷排序：345

文摘

Establish and calculate the finite CoMoS model with corner structures. Analyze the MoS bond and hydrogen dissociation on Mo-edge and Co-mixed Mo-edge. Predict the steady state of Corner site under HDS reaction conditions. Analyze the superiority of Corner site in thiophene HDS.