摘要
Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li–S batteries.Our results demonstrate that Fe CoN8@Gra not only possesses moderate adsorption energies towards Li2Snspecies,but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode.Moreover,the metallic property of the diatomic catalysts can be well maintained after Li2Snadsorption,which could help the sulfur cathode to maintain high conductivity during the whole charge–discharge process.Given these exceptional properties,it is expected that Fe CoN8@Gra could be a promising diatomic catalyst for Li–S batteries and afford insights for further development of advanced Li–S batteries.
作者
张晓雅
程莹洁
赵春宇
高敬莞
阚东晓
王义展
齐舵
魏英进
Xiaoya Zhang;Yingjie Cheng;Chunyu Zhao;Jingwan Gao;Dongxiao Kan;Yizhan Wang;Duo Qi;Yingjin Wei(Key Laboratory of Physics and Technology for Advanced Batteries(Ministry of Education),College of Physics,Jilin University,Changchun 130012,China;Advanced Materials Research Central,Northwest Institute for Non-Ferrous Metal Research,Xi'an 710016,China;College of Materials Science and Engineering,Shenyang University of Chemical Technology,Shenyang 110142,China)
基金
the National Natural Science Foundation of China(Grant Nos.51972140 and 51903164)
the Fund from Science and Technology Department of Jilin Province,China(Grant No.20200201069JC).