Oxygen effects on the structure and hydrogenation activity of the MoS₂ active site: A mechanism study by DFT calculation

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• 作者：Sijia Ding ; Shujiao Jiang ; Yasong Zhou ; ^{zhouyasong2011@163.com} ; Qiang Wei ; Wenwu Zhou
• 关键词：DFT calculation ; MoS2 ; Oxygen effects ; Thiophene HDS
• 刊名：Fuel
• 出版年：2017
• 出版时间：15 April 2017
• 年：2017
• 卷：194
• 期：Complete
• 页码：63-74
• 全文大小：5052 K
• 卷排序：194

文摘

Analyzed the location of oxygen which directly influenced the MoS2 active sites. Analyzed the oxygen effect on basic physicochemical property of MoS2 active sites. Analyzed the oxygen effect on fine structure of MoS2 active sites under HDS reaction conditions. Analyzed oxygen effects on activities and selectivities of hydrogenation saturation and hydrogenolysis of MoS2 active sites.