251. Exploring anchoring performance of InP3 monolayer for lithium-sulfur batteries: A first-principles study.
- Author
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Wu, Wangxi, Zhang, Yumin, Guo, Yanhua, Bai, Jianxun, Zhang, Caihong, Chen, Zhanfen, Liu, Yanxiang, and Xiao, Beibei
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MONOMOLECULAR films , *LITHIUM sulfur batteries , *ELECTRON distribution , *DENSITY functional theory , *CHARGE transfer , *DENSITY of states - Abstract
• The InP 3 monolayer has considerable adsorption energies to LiPSs. • There exists electron redistribution and conductivity change after adsorbing LiPSs. • InP 3 monolayer can maintain a balance between anchoring and intactness of LiPSs. Lithium-sulfur (Li-S) batteries have received much exploration these years, and developing suitable anchoring materials is a great challenge to improve the performance of the batteries. In this study, first-principles with density functional theory study was adopted to investigate the anchoring behavior of lithium polysulfides (LiPSs) on InP 3 monolayer. The structures of different LiPSs adsorbed on InP 3 monolayer were obtained by calculating the adsorption energy, charge transfer and adsorption distance. The electron distribution and the electronic properties were investigated and the stability of LiPSs on InP 3 monolayer was studied. The results indicate that InP 3 monolayer shows strong chemical interactions with LiPSs because of the considerable adsorption energies (from −1.08 eV to −4.43 eV in vacuum and −0.94 eV to −3.21 eV in DME/DOL solvent). The adsorption of LiPSs on InP 3 monolayer can also result in electron redistribution and reduction of the energy gap near Fermi-level in density of states (DOS). Moreover, InP 3 monolayer can also maintain a balance between anchoring and intactness of LiPSs. Our study demonstrates that InP 3 monolayer can be an excellent anchoring material for Li-S batteries and can provide theoretical basis of exploring novel 2D materials in field of energy storage. [ABSTRACT FROM AUTHOR]
- Published
- 2020
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