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A General Atomic Surface Modification Strategy for Improving Anchoring and Electrocatalysis Behavior of Ti3C2T2 MXene in Lithium–Sulfur Batteries
Journal article   Peer reviewed

A General Atomic Surface Modification Strategy for Improving Anchoring and Electrocatalysis Behavior of Ti3C2T2 MXene in Lithium–Sulfur Batteries

Dashuai Wang, Fei Li, Ruqian Lian, Jing Xu, Dongxiao Kan, Yanhui Liu, Gang Chen, Yury Gogotsi and Yingjin Wei
ACS nano, v 13(10), pp 11078-11086
22 Oct 2019
PMID: 31469546

Abstract

Li−S battery first-principles calculation Ti3C2 surface modification MXene ESI Highly Cited Paper (Incites)
Multiple negative factors, including the poor electronic conductivity of sulfur, dissolution and shuttling of lithium polysulfides (Li2S n ), and sluggish decomposition of solid Li2S, seriously hinder practical applications of lithium–sulfur (Li–S) batteries. To solve these problems, a general strategy was proposed for enhancing the electrochemical performance of Li–S batteries using surface-functionalized Ti3C2 MXenes. Functionalized Ti3C2T2 (T = N, O, F, S, and Cl) showed metallic conductivity, as bare Ti3C2. Among all Ti3C2T2 investigated, Ti3C2S2, Ti3C2O2, and Ti3C2N2 offered moderate adsorption strength, which effectively suppressed Li2S n dissolution and shuttling. This Ti3C2T2 exhibited effective electrocatalytic ability for Li2S decomposition. The Li2S decomposition barrier was significantly decreased from 3.390 eV to ∼0.4 eV using Ti3C2S2 and Ti3C2O2, with fast Li+ diffusivity. Based on these results, O- and S-terminated Ti3C2 were suggested as promising host materials for S cathodes. In addition, appropriate functional group vacancies could further promote anchoring and catalytic abilities of Ti3C2T2 to boost the electrochemical performance of Li–S batteries. Moreover, the advantages of a Ti3C2T2 host material could be well retained even at high S loading, suggesting the potential of surface-modified MXene for confining sulfur in Li–S battery cathodes.

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Collaboration types
Domestic collaboration
International collaboration
Web of Science research areas
Chemistry, Multidisciplinary
Chemistry, Physical
Materials Science, Multidisciplinary
Nanoscience & Nanotechnology
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