Sabatier principle guiding the design of cathode catalysts for Li-CO_(2) batteries  

作　　者：Haonan Xie Yimin Zhang Biao Chen Chunnian He Chunsheng Shi Enzuo Liu Naiqin Zhao 

机构地区：[1]School of Materials Science and Engineering,Tianjin Key Laboratory of Composite and Functional Materials,Key Laboratory of Advanced Ceramics and Machining Technology(Ministry of Education),Tianjin University,Tianjin 300350,China [2]National Industry-Education Platform of Energy Storage,Tianjin University,Tianjin 300350,China [3]Joint School of National University of Singapore and Tianjin University,International Campus of Tianjin University,Fuzhou 350207,Fujian,China

出　　处：《Journal of Energy Chemistry》2024年第10期585-592,I0012,共9页能源化学（英文版）

基　　金：supported by the National Natural Science Foundation of China (51972225)。

摘　　要：The Sabatier principle has been widely used for designing electrocatalysts for energy conversion applications,but it is rarely mentioned in the research of cathode catalyst of Li-CO_(2) batteries.In our work,the"volcanic"relationship between the catalytic activity and the adsorption energy of the catalyst to the intermediates is first demonstrated based on the first-principles calculation,which meets the Sabatier principle and can be used to design the cathode catalysts.The increases in the number of nitrogenvacancy in WN shift the d-band center and increase the interaction with the reactants.The catalytic activity increases first and then decreases with the increase of adsorption energy,which was proved in the experiment.The optimal catalyst for moderate adsorption of intermediate makes the thin LiaCO_(3) distribute evenly.It exhibits a median voltage difference of 0.68 V and an energy efficiency of 84.33%at20μA cm^(-2)with a limited capacity of 200μA h cm^(-2).

关 键 词：Sabatier principle Bidirectional catalyst Transition metal nitrides Nitrogen-vacancy Li-CO_(2) batteries 

分 类 号：TM912[电气工程—电力电子与电力传动] TQ426[化学工程]