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The Structural and Chemical Reactivity of Lattice Oxygens on β-PbO_(2 ) EOP Electrocatalysts

查看全文 作　　者：Wenwen [1]Li;Ge [1]Feng;Jia [1]Liu;Xing [1]Zhong;Zihao [1]Yao;Shengwei [1]Deng;Shibin [1]Wang;Jianguo [1]Wang 高影响力作者 机构地区：[1]Institute of Industrial Catalysis,State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology,College of Chemical Engineering,Zhejiang University of Technology,Hangzhou 310032,P.R.China高影响力机构 出　　处：《Chinese Journal of Structural Chemistry》索引2022年第41卷第12期,共9页高影响力期刊 基　　金：National Key R&D Program of China(2021YFA1500900);National Natural Science Foundation of China(21625604,21878272,22141001). 摘　　要：The oxygen evolution reaction(OER)and electrochemical ozone production(EOP)attracted considerable attention due to their wide applications in electrocatalysis,but the detailed reaction mechanism of product formation as well as the voltage effect on O_(2)/O_(3)formation still remains unclear.In this work,density functional theory calculations were used to systematically investigate the possible reaction mechanisms of OER and EOP on the PbO_(2)(110)surface,with the possible reaction network involving surface lattice oxygen atoms(LOM)proposed.The results show that the LOM-2 reaction pathway involving two surface lattice oxygen atoms(Olatt)and one oxygen atom from H_(2)O was the most thermodynamically reactive.Different potential determining step(PDS)was obtained depending on the multiple reaction pathway,and the results show that the facile diffusion of Olattwould proceed the LOM pathway and promote the formation of surface oxygen vacancies(O_(vac1)/O_(vac2)).Furthermore,O_(vac1)/O_(vac2)formation on the surface would trigger further reactions of H_(2)O adsorption and splitting,which refilled the oxygen vacancy and ensured the considerable stability of the PbO_(2)(110)surface.Multiple H_(2)O dissociation pathways were proposed on PbO_(2)(110)with oxygen vacancy sites:the acid-base interaction mechanism and the vacancy fulfilling mechanism. 关 键 词：oxygen vacancy effect electrochemical ozone production lattice oxygen mechanism density functional theory
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