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Three Dimensional Porous SiC for Lithium Polysulfides Trapping

Abstract

One of the key issues in lithium sulfur batteries is fast capacity fade induced by the lithium polysulfides (LiPS) migration. Hence, a series of 3D porous SiC materials with activity sp2 Si atoms have been designed for lithium polysulfides entrapping in Li-S batteries. The ZGM-SiC-1 and AGM-SiC-3 have been confirmed to be thermodynamically and dynamically stable from the formation energy and the phonon dispersion spectrum, and meanwhile showing good mechanical properties. The moderate band gaps suggest fast electron transport during the charge-discharge cycles of Li-S batteries, especially for in ZGM-SiC-1. The 3D porous ZGM-SiC-1 and AGM-SiC-3 display strong affinity to S8 and LiPS with the direct Si-S and Li-C interactions, which are comparable to the case of N doped carbon host. As compared to the 3D pristine graphene monoliths and two dimensional (2D) SiC nanosheet, the entrapping of LiPS in the 3D porous SiC host is much stronger (ca. 2.5 eV to 3.5 eV), which is effective to inhibit the shutter effect in Li-S batteries. Most intersting, the extraodinary strong adsorption of S8 molecule indicates high sulfur loading in the 3D porous SiC host.

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Publication details

The article was accepted on 20 Dec 2017 and first published on 21 Dec 2017


Article type: Paper
DOI: 10.1039/C7CP07113B
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Three Dimensional Porous SiC for Lithium Polysulfides Trapping

    F. Li and J. Zhao, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP07113B

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