材料科学
阴极
催化作用
双功能
极限抗拉强度
应变工程
吸附
硫黄
锂(药物)
化学工程
纳米技术
复合材料
化学
物理化学
光电子学
有机化学
冶金
硅
医学
工程类
内分泌学
作者
Mingyang Wang,Jianjun Mao,Yudong Pang,Xilin Zhang,Zongxian Yang,Zhansheng Lu,Shuting Yang
标识
DOI:10.1016/j.apsusc.2024.159714
摘要
Developing efficient cathode materials and strategies to suppress the shuttle effect and promote the reaction kinetics were the key scientific issues for the development of high performance lithium–sulfur (Li–S) batteries. Modify the properties of a material through strain engineering is an effective strategy to enhance the performance of adsorption and catalysis ability for special species. In this paper, first-principles calculations were carried out to investigate the anchoring effect and electrochemical performance of TiC(0 0 1) subjected to biaxial symmetric mechanical (compressive and tensile) strains. The results demonstrate that the adsorption energies of the lithium polysulfides (LiPSs) were enhanced monotonically and the metallic properties were also remaining along with the compressive strain to tensile strain. In addition, an appropriate strain could reduce the migration barrier of Li ions, the dissociation barrier of Li2S and the Gibbs free energy of the sulfur reduction reaction (SRR) to realize the rapid charge/discharge processes. Especially, the p-band center of carbon atoms in TiC was proposed as an effective descriptor to identify the adsorption and catalysis ability of the anchoring materials under biaxial strain. Our results indicate that strain engineering is a promising strategy to improve the comprehensive performance of anchoring materials in Li − S batteries.
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