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Fine-tuning inverse metal-support interaction boosts electrochemical transformation of methanol into formaldehyde based on density functional theory

查看全文 作　　者：Wenjuan [1,4]Yang;Junjun [2]Li;Xiaoya [3]Cui;Chenhuai [2]Yang;Yiting [1]Liu;Xianwei [5]Zeng;Zhicheng [2]Zhang;Qitao [1]Zhang 高影响力作者 机构地区：[1]SZU-NUS Collaborative Innovation Centre for Optoelectronic Science&Technology,International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology of Ministry of Education,Institute of Microscale Optoelectronics,Shenzhen University,Shenzhen 518060,China;[2]Tianjin Key Laboratory of Molecular Optoelectronic Sciences,Department of Chemistry,School of Science,Tianjin University&Collaborative Innovation Centre of Chemical Science and Engineering,Tianjin 300072,China;[3]Centre for Programmable Materials,School of Materials Science and Engineering,Nanyang Technological University,Singapore 639798,Singapore;[4]Hanshan Normal University,Chaozhou 521041,China;[5]Zhe Jiang Fenghong New Material Co.,Ltd,Huzhou 313300,China高影响力机构 出　　处：《Chinese Chemical Letters》索引2021年第32卷第8期,共6页高影响力期刊 基　　金：financially supported by the National Natural Science Foundation of China (Nos.21805191,21866032);the Guangdong Basic and Applied Basic Research Foundation (No.2020A151501982);the China Postdoctoral Science Foundation (No.2020M672811)。 摘　　要：Different from traditional metal-support heterogenous catalysts,inverse heterogeneous catalysts,in which the surface of metal is decorated by metal oxide,have recently attracted increasing interests owing to the unique interracial effect and electronic structure.However,a deep insight into the effect of metaloxide interaction on the catalytic performance still remains a great challenge.In our work,an inverse hematite/palladium(Fe_(2) O_(3)/Pd) hybrid nanostructure,i.e.,the active Fe_(2) O_(3) ultrathin oxide layers partially covering on the surface of Pd nanoparticles(NPs),exhibited superior electrocatalytic performance towards methanol oxidation reaction(MOR) as compared to the bare Pd NPs based on density functional theory calculation.The charge could transfer from Pd to Fe_(2) O_(3) driven by the built-in potential at the interface of Pd and Fe_(2) O_(3),which favors the downshift of d band center of Pd.With the assistance of interfacial hydroxyl OH*,the cleavage of O—H and C—H in CH_(3) OH could take place much easily with lower barrier ene rgy on Fe_(2) O_(3)/Pd than that on pure Pd via two electrons transferring reaction pathways.Our results highlight that the syne rgy of Pd and Fe_(2) O_(3) at the interface could facilitate the electrochemical transformation of methanol into formaldehyde assisted with interfacial hydroxyl OH*. 关 键 词：Inverse metal-support interaction HETEROSTRUCTURE Fe_(2)O_(3)/Pd Electrochemical methanol oxidation DFT
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