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Synergistic effect of the metal-support interaction and interfacial oxygen vacancy for CO_(2) hydrogenation to methanol over Ni/In_(2)O_(3) catalyst:A theoretical study

查看全文 作　　者：Chenyang [1]Shen;Qianqian [2]Bao;Wenjuan [2]Xue;Kaihang [1]Sun;Zhitao [1]Zhang;Xinyu [1]Jia;Donghai [2]Mei;Chang-jun [1]Liu 高影响力作者 机构地区：[1]Collaborative Innovation Center of Chemical Science&Engineering,School of Chemical Engineering and Technology,Tianjin University,Tianjin 300072,China;[2]State Key Laboratory of Membrane Separation and Membrane Processes,School of Environmental Science and Engineering,Tiangong University,Tianjin 300387,China高影响力机构 出　　处：《Journal of Energy Chemistry》索引2022年第31卷第2期,共7页高影响力期刊 基　　金：supported by the National Natural Science Foundation of China (Nos. 21536008 and 21621004). 摘　　要：Indium oxide supported nickel catalyst has been experimentally confirmed to be highly active for CO_(2) hydrogenation towards methanol.In this work,the reaction mechanism for CO_(2) hydrogenation to methanol has been investigated on a model Ni/In_(2)O_(3) catalyst,i.e.,Ni_(4)/In_(2)O_(3),via the density functional theory(DFT)study.Three possible reaction pathways,i.e.,the formate pathway,CO hydrogenation and the reverse water-gas-shift(RWGS)pathways,have been examined on this model catalyst.It has been demonstrated that the RWGS pathway is the most theoretically-favored for CO_(2) hydrogenation to methanol.The complete RWGS pathway follows CO_(2)+6 H→COOH+5 H→CO+H_(2)O+4 H→HCO+H_(2)O+3 H→H_(2)CO+H_(2)O+2 H→H_(3)CO+H_(2)O+H→H_(3)COH+H_(2) O.Furthermore,it has been also proved that the interfacial oxygen vacancy can serve as the active site for boosting the CO_(2) adsorption and charge transfer between the nickel species and indium oxide,which synergistically promotes the consecutive CO_(2) hydrogenation towards methanol. 关 键 词：CO_(2)hydrogenation Indium oxide Nickel Methanol synthesis Oxygen vacancy Density functional theory
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