Journal
ACS NANO
Volume 13, Issue 10, Pages 11078-11086Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsnano.9b03412
Keywords
Li-S battery; MXene; (T)i3C(2); surface modification; first-principles calculation
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Funding
- Ministry of Science and Technology of China [2015CB251103]
- National Natural Science Foundation of China [21773091]
- Science and Technology Department of Jilin Province [20180414004CH]
- Interdisciplinary Research Fund of Jilin University [10183201813]
- Independent Industrial Innovation Funding of Jilin University [2018C008]
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Multiple negative factors, including the poor electronic conductivity of sulfur, dissolution and shuttling of lithium polysulfides (Li2Sn), 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 electro-chemical 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 Li2Sn dissolution and shuttling. This Ti3C2T2 exhibited effective electrocatalytic ability for Li2S decomposition. The Li2S decomposition barrier was significantly decreased from 3.390 eV to similar 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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