期刊
APPLIED SURFACE SCIENCE
卷 570, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2021.151213
关键词
DFT; Two-dimensional selenides; SnSe; Shuttle effect; Lithium-sulfur batteries
类别
资金
- Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory [XHT2020-003]
- Fundamental Research Funds for the Central Universities [WUT:2020III029, 2020IVA100]
2D metal chalcogenides, particularly SnSe and Ti-SnSe, show great potential as promising sulfur host materials for lithium-sulfur batteries, with enhanced adsorption capabilities and catalytic effects on conversion reactions for lithium polysulfides. The strong interaction between Ti-SnSe and LiPSs/S8, attributed to strong Ti-S bond and enhanced Sn-S bond, can greatly improve the performance of Li-S batteries.
Two-dimensional (2D) metal chalcogenides are promising sulfur host materials for lithium-sulfur (Li-S) battery owing to their abundance on earth and unique physicochemical properties. Although 2D metal sulfides have been investigated for applications in Li-S battery, selenides with higher conductivity than sulfides are scarcely studied. Herein, focusing on finding the optimal 2D selenide as sulfur host of Li-S battery, for the first time, a series of 2D selenides were screened in terms of adsorption capacity and catalytic effect on conversion reactions for lithium polysulfides (LiPSs) using first-principles approach. Among them, SnSe is the best performer with the LiPSs/S8 adsorption energies of -0.77 to -2.31 eV and lowers the free energy of overall S8 reduction reaction (SRR) by 2.31 eV. For further improving the performance of 2D SnSe, eleven transition-metal doped 2D SnSe (TM-SnSe) were constructed and show enhanced anchoring capability and catalytic effect, among which Ti-SnSe stands out with adsorption energies of -2.09 to -4.01 eV and SRR free energy decrease of 3.27 eV. The electronic and structural analyses unveil that the considerable interaction enhancement between Ti-SnSe and LiPSs/S8 comes from strong Ti-S bond and enhanced Sn-S bond. Combining with the experimentally mature synthesis of 2D SnSe and doping strategy, Ti-SnSe is of great possibility to be obtained and achieve great improvement for Li-S battery.
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