文献类型：期刊文献

英文题名：Understanding and Predicting Lithium Crystal Growth on Perfect and Defective Interfaces: A Kohn-Sham Density Functional Study

作者：Huang, Kai[1];Liu, Yu[1,2,3,4];Liu, Honglai[1]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, Key Lab Adv Mat, Shanghai 200237, Peoples R China;[2]Sun Yat Sen Univ, Sch Chem Engn & Technol, Zhuhai 519000, Guangdong, Peoples R China;[3]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[4]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China

年份：2019

卷号：11

期号：40

起止页码：37239

外文期刊名：ACS APPLIED MATERIALS & INTERFACES

收录：;EI(收录号：20194107509454);WOS:【SCI-EXPANDED(收录号:WOS:000490357900102)】；

基金：This work was sponsored by the National Natural Science Foundation of China (nos. 21776070, 91534202, 91834301, 51525903), and the Shanghai Rising Star Program (19QA1402400).

语种：英文

外文关键词：lithium crystal growth; density functional theory; defect; lithium metal battery; heteroatom

摘要：Uncontrolled lithium dendrite growth in lithium metal batteries (LMBs) can result in a series of security problems, and designing dendrite-free LMBs is an important issue in real world application. However, current synthesis methods for dendrite-free LMBs are lacking theoretical guidance. In this work, we use Kohn-Sham density functional theory to study lithium crystal growth on different interfaces, including perfect crystal surfaces, surfaces with dislocation defects, and surfaces with heteroatom defects. The theoretical results show that nucleation is the key to lithium crystal growth on perfect interfaces, and the dislocation defects decrease the binding energy for the first lithium atom and have a long-range effect on the crystal growth. S and C are favorable heteroatoms for lithium crystal growth in the (110) and (200) directions, respectively; Cl may be a favorable heteroatom for dendrite-free LMBs, as Cl atoms tend to float upon the lithium crystals and may protect the dendrites from uncontrolled growth. The O and F heteroatoms are favorable for lithium nucleation on Cu foil, which is in contrast to Zn heteroatoms.