Theoretically predicted innovative palladium stripe dopingcobalt(111) surface with excellent catalytic performance for carbonmonoxide oxidative coupling to dimethyl oxalate

作     者：Bingying Han Neng Shi Mengjie Dong Ye Liu Runping Ye Lixia Ling Riguang Zhang Baojun Wang Bingying Han;Neng Shi;Mengjie Dong;Ye Liu;Runping Ye;Lixia Ling;Riguang Zhang;Baojun Wang

作者机构：State Key Laboratory of Clean and Efficient Coal UtilizationTaiyuan University of TechnologyTaiyuan 030024China College of Chemical Engineering and TechnologyTaiyuan University of TechnologyTaiyuan 030024China College of Chemistry and Chemical EngineeringNanchang UniversityNanchang 330031China Shanxi-Zheda Institute of Advanced Materials and Chemical EngineeringTaiyuan 030013China 

出 版 物：《Chinese Journal of Chemical Engineering》 (中国化学工程学报（英文版）)

年 卷 期：2024年第73卷第9期

页      面：235-243页

核心收录：

学科分类：081702[工学-化学工艺] 081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：financially supported by the National Key Research and Development Program of China(2021YFA1502804) the Regional Innovation and Development Joint Fund of the National Natural Science Foundation of China(U22A20430) the Shanxi-Zheda Institute of Advanced Materials and Chemical Engineering(2022SX-FR001) the Natural Science Foundation of Shanxi Province(202203021212201) the Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi the Foundation of Taiyuan University of Technology(2022QN138) 

主　　题：CO oxidative coupling to DMO Pd stripe doping Co(111)surface Catalytic mechanism DFT calculation Micro-reaction kinetic model analysis Catalytic performance 

摘      要：Pd-based catalysts are extensively employed to catalyze CO oxidative coupling to generate DMO,while the expensive price and high usage of Pd hinder its massive application in industrial *** Pd-based catalysts with high efficiency and low Pd usage as well as expounding the catalytic mechanisms are significant for the *** this study,we theoretically predict that Pd stripe doping Co(111)surface exhibits excellent performance than pure Pd(111),Pd monolayer supporting on Co(111)and Pd single atom doping Co(111)surface,and clearly expound the catalytic mechanisms through the density functional theory(DFT)calculation and micro-reaction kinetic model *** is obtained that the favorable reaction pathway is COOCH_(3)-COOCH_(3)coupling pathway over these four catalysts,while the rate-controlling step is COOCH_(3)+CO+OCH_(3)→2COOCH_(3)on Pd stripe doping Co(111)surface,which is different from the case(2COOCH_(3)→DMO)on pure Pd(111),Pd monolayer supporting on Co(111)and Pd single atom doping Co(111)*** study can contribute a certain reference value for developing Pd-based catalysts with high efficiency and low Pd usage for CO oxidative coupling to DMO.