Exploration of Earth-Abundant Transition Metals(Fe,Co,Ni)Doped on W_(18)O_(49)System as Electrocatalysts for Urea Productiont

作     者：Kaile Li Changyan Zhu Xiaohui Yao Ao Yang Yunjie Chu Mengxue Wang Yun Geng Zhongmin Su Min Zhang 李凯乐;朱常岩;姚晓辉;杨澳;褚云杰;王梦雪;耿允;苏忠民;张珉

作者机构：Institute of Functional Material ChemistryFaculty of ChemistryNational&Local United Engineering Laboratory for Power BatteriesNortheast Normal UniversityChangchun 130024China State Key Laboratory of Supramolecular Structure and MaterialsInstitute of Theoretical ChemistryCollege of ChemistryJilin UniversityChangchun 130021China 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2024年第37卷第5期

页      面：605-613,I0041-I0050,I0099页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：The authors gratefully acknowledge financial support from the Youth Development Foundation of Jilin Province(No.20230508183RC) the National Natural Science Foundation of China(No.22403014,No.21673036) the China Postdoctoral Science Foundation(No.2023M730539,No.2024T170121) the Fundamental Research Funds for the Central Universities(No.2412022ZD050,No.2412023QD012) Some computations were carried out on TianHe-2 at LvLiang Cloud Computing Center of China 

主　　题：Urea production Competitive adsorption Doping heteronuclear metals TM-W_(18)O_(49)catalysts Density functional theory calculation 

摘      要：The conversion of inert N_(2)and CO_(2)into urea by electrocatalytic technology not only reduces the cost of urea synthesis in future,but also alleviatesthe environmental pollution problem caused by carbon emission in traditional industrial ***,facing downside factors such as strong competitive reactions and unclear reaction mechanism,the design of high-performance urea catalysts is *** study demonstrates that W_(18)O_(49)system doped heteronuclear metals(TM=Fe,Co,Ni)can effectively solve the problem of competitive adsorption between N_(2)and CO_(2)and realize the co-adsorption of N_(2)and CO_(2)at diverse *** theoretical limiting voltages for urea production on TM-W_(18)O_(49)(TM=Fe,Co,Ni)systems are-0.46 V,-0.42 V and-0.52 V,*** results are all lower than that of the contrastive voltage in pristine W_(18)O_(49)system(-0.91 V),further indicating the rationality and necessity of single-atom doped strategy for the co-reduction of two ***,Co-W_(18)O_(49)can theoretically inhibit the side reactions of NRR,CO_(2)RR,and HER,which deserve future experimental exploration in *** study suggests that doping heteronuclear metal into transition metal oxides is a feasible scheme to solve competitive adsorption and improve catalytic performance.