文献类型：期刊文献

英文题名：Theoretical design of dendrite-free zinc anode through intrinsic descriptors from symbolic regression

作者：Kang, Mengde[1];Huang, Kai[1];Li, Jiahui[1];Liu, Honglai[1];Lian, Cheng[1]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, State Key Lab Chem Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China

年份：2024

卷号：4

期号：2

外文期刊名：JOURNAL OF MATERIALS INFORMATICS

收录：WOS:【ESCI(收录号:WOS:001326945300003)】；

基金：This work was sponsored by the National Key Research and Development Program of China (No. 2022YFA1503501), the National Natural Science Foundation of China (Nos. 22278127, 22308095), the Fundamental Research Funds for the Central Universities (2022ZFJH004), the China Postdoctoral Science Foundation (2022M720049), Shanghai Pilot Program for Basic Research (22T01400100-18), and 21C Innovation Laboratory, Contemporary Amperex Technology Ltd by project No. 21C-368 OP-202312.

语种：英文

外文关键词：Surface doping; adsorption energy; diffusion activation energy; zinc nucleation; symbolic regression

摘要：The growth of zinc dendrites limits the practical application of zinc ion batteries, which can be effectively suppressed by surface doping. Herein, the density functional theory combined with symbolic regression algorithm had been used to study the growth of zinc nuclei on 22 single atom-doped surfaces. The results indicate that the doping surfaces with convex structure can suppress the zinc dendrite growth because of the weak adsorption energy and low diffusion activation energy of zinc atoms. Moreover, the diffusion activation energy and the orientation of zinc nucleation depend on the adsorption energy of the first zinc atom. The larger the adsorption energy, the greater the diffusion barrier of zinc atoms and the greater the tendency for vertical growth of zinc nuclei. Therefore, the symbolic regression algorithm was utilized to identify the relationship between the adsorption energy of the first zinc atom and the properties of the doped atom. It was found that the radius and d-band center of doped atoms are key factors affecting the adsorption energy of the first zinc atom, and the doped atom with large atom radius and low d-band center can inhibit the zinc dendrite growth. Finally, the Al, Ag, Cd, In, Sn, Au, Hg, Tl, and Bi atoms are screened out to be the promising doping single atoms that can suppress the zinc dendrite growth.