文献类型：期刊文献

英文题名：Suppressing lithium dendrites by coating MoS2 with different layer spacings: A multiscale simulation study

作者：Huang, Kai[1,2];Du, Jianglong[1];Hu, Jiajie[1];Tao, Haolan[2];Yang, Jie[1];Su, Haiping[1,2];Lian, Cheng[1,2];Shang, Yazhuo[1];Liu, Honglai[1,2]

机构：[1]East China Univ Sci & Technol, Frontiers Sci Ctr Materiobiol & Dynam Chem, Sch Chem & Mol Engn, Shanghai Engn Res Ctr Hierarch Nanomat, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2021

卷号：244

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20212310470111);WOS:【SCI-EXPANDED(收录号:WOS:000672809300003)】；

基金：This work was sponsored by the National Natural Science Foundation of China (No. 21908053, 91834301 and 22078088), Shanghai Sailing Program (19YF1411700), Shanghai Rising-Star Program (21QA1401900), China Postdoctoral Science Foundation (2019M651416).

语种：英文

外文关键词：Lithium dendrites; MoS2; Layer spacing; QDFT; Adsorption; Diffusion

摘要：MoS2 coating is an effective way to suppress the growth of lithium dendrites, but the study of the layer spacing effect is still lacking. In this work, the diffusion and adsorption of lithium ions on the MoS2 were studied by multiscale simulations. The transport of lithium ions on the MoS2 was investigated by a continuum method, which shows that the smaller layer spacing of 1 nm can enhance the ion diffusion. The QDFT method was used to study the lithium ions transport on 1T- and 2H- MoS2 with layer spacing of 0.65 nm - 1.15 nm. Results indicate that lithium dendrites are more difficult to grow on 2H- MoS2. For both types of MoS2, enlarged layer spacing can reduce lithium dendrites growth and 0.75 nm is the most suitable interlayer distance for MoS2 expanding. We hope our results can provide guidance to the synthesis of dendrite-free lithium metal batteries. (C) 2021 Elsevier Ltd. All rights reserved.