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基于密度泛函理论模拟的 Li-S 电池 1T-MoS2 阴极主体设计与实验评估。

DFT Simulation-Based Design of 1T-MoS Cathode Hosts for Li-S Batteries and Experimental Evaluation.

机构信息

Department of Mechanical Engineering Sciences, Faculty of Engineering and Physical Sciences, University of Surrey, Guildford GU2 7XH, UK.

Department of Chemical and Process Engineering, Faculty of Engineering and Physical Sciences, University of Surrey, Guildford GU2 7XH, UK.

出版信息

Int J Mol Sci. 2022 Dec 9;23(24):15608. doi: 10.3390/ijms232415608.

DOI:10.3390/ijms232415608
PMID:36555250
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9779699/
Abstract

The main challenge in lithium sulphur (Li-S) batteries is the shuttling of lithium polysulphides (LiPSs) caused by the rapid LiPSs migration to the anode and the slow reaction kinetics in the chain of LiPSs conversion. In this study, we explore 1T-MoS as a cathode host for Li-S batteries by examining the affinity of 1T-MoS substrates (pristine 1T-MoS, defected 1T-MoS with one and two S vacancies) toward LiPSs and their electrocatalytic effects. Density functional theory (DFT) simulations are used to determine the adsorption energy of LiPSs to these substrates, the Gibbs free energy profiles for the reaction chain, and the preferred pathways and activation energies for the slow reaction stage from LiS to LiS. The obtained information highlights the potential benefit of a combination of 1T-MoS regions, without or with one and two sulphur vacancies, for an improved Li-S battery performance. The recommendation is implemented in a Li-S battery with areas of pristine 1T-MoS and some proportion of one and two S vacancies, exhibiting a capacity of 1190 mAh/g at 0.1C, with 97% capacity retention after 60 cycles in a schedule of different C-rates from 0.1C to 2C and back to 0.1C.

摘要

锂硫（Li-S）电池面临的主要挑战是多硫化锂（LiPSs）的穿梭效应，这是由于 LiPSs 快速迁移到阳极和 LiPSs 转化链中缓慢的反应动力学所致。在这项研究中，我们通过研究 1T-MoS 作为 Li-S 电池的阴极主体，来探索 1T-MoS 对 LiPSs 的亲和力及其电催化作用。密度泛函理论（DFT）模拟用于确定 LiPSs 对这些基底的吸附能、反应链的吉布斯自由能曲线，以及从 LiS 到 LiS 缓慢反应阶段的优先路径和活化能。获得的信息突出了具有 1T-MoS 区域的组合的潜在优势，这些区域可以没有或带有一个和两个硫空位，从而提高 Li-S 电池的性能。这一建议在一个 Li-S 电池中得到了实现，该电池中具有原始 1T-MoS 区域和一定比例的一个和两个 S 空位，在 0.1C 的电流密度下表现出 1190 mAh/g 的容量，在 0.1C 至 2C 的不同 C 率下进行 60 次循环后，容量保持率为 97%，然后再回到 0.1C。

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