Theoretical investigation of lithium ions’ nucleation performance on metal-doped Cu surfaces

查看全文 作　　者：Yanchen [1]Fan;Tianshuai [1]Wang;Dominik [2]Legut;Qianfan [1]Zhang

机构地区：[1]School of Materials Science and Engineering,Beihang University,Beijing 100191,China;[2]IT4Innovations Center,VSB-Technical University of Ostrava,17.listopadu 15,CZ-70833 Ostrava,Czech Republic

出　　处：《Journal of Energy Chemistry》索引2019年第28卷第12期,共10页

基　　金：supported by the National Key Research and Development Program of China(No.2017YFB0702100);the National Natural Science Foundation of China(11404017);the Technology Foundation for Selected Overseas Chinese Scholar,Ministry of Human Resources and Social Security of China;support by the European Regional Development Fund in the IT4Innovations national supercomputing center-Path to Exascale project,No.CZ.02.1.01/0.0/0.0/16_013/0001791 within the Operational Programme Research,Development and Education;by the Ministry of Education by the Ministry of Education,Youth,and Sport of the Czech Republic and grant No.17-27790S of the Czech Science Foundations 摘　　要：Lithium metal batteries(LMBs)of an ultrahigh theoretical energy density have attracted lots of attentions for a wide range of practical applications.However,there are still numerous challenges in LMBs system,such as poor cycling performance,complicated interfacial reactions,low Coulombic efficiency,and uncontrollable lithium dendrites.Understanding Li^+ions’nucleation mechanism is essential to tackle the uncontrolled growth of lithium dendrites.However,the nucleation behavior of Li+ions is interfered by the structural complexities of existing substrates during the reduplicative plating/stripping process and the rational mechanism of uniform nucleation of Li^+ions has not been clearly understood from the theoretical point of view.In our work,first-principles theoretical calculations are carried out to investigate the Li^+ions nucleation performance on metal-doped Cu surfaces(MDCSs)and the key descriptors that determines the properties of various MDCSs are systematically summarized.It is found that the introduction of heterogeneous doping Ag and Zn atoms will induce a gradient adsorption energy on MDCSs,and such gradient deposition sites can reduce the diffusion barriers and accelerate the diffusion rates of Li+ions dynamically.By maneuvering the Li+ions nucleation on MDCSs,a dendrite-free lithium metal anode can be achieved without the use of porous matrixes and complex synthesis process,which can be attributed to suppress the uncontrollable lithium dendrites for realizing the high-efficiency LMBs. 关键词：First-principles calculations Metal-doped Cu surfaces Lithium metal anode Nucleation mechanism Dendrite growth

相关文献

参考文献（68）
引证文献（2）
耦合文献（0）

参考文献(68)

引证文献(2)

互联网出版许可证新出网证(渝)字10号全国400电话 - 免长途话费

Theoretical investigation of lithium ions’ nucleation performance on metal-doped Cu surfaces

参考文献(68)

引证文献(2)

用户提示