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Immobilisation of sulphur on cathodes of lithium–sulphur batteries via B-doped atomic-layer carbon materials

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Abstract

Developing new host materials for cathodes and exploring their binding mechanisms in lithium–sulphur batteries are crucial issues since the present host materials exhibit low sulphur entrapment properties, thus resulting in the rapid decay of overall performance. In this work, we systematically investigated B-doped atomic-layer carbon materials as the cathode hosts of lithium–sulphur batteries via density functional theory calculations. Based on the analysis of optimised molecular structures, binding energies and surface charge densities, we found that B-doping can help materials suppress the dissolution of sulphides during cycles, further improving the performance of lithium–sulphur batteries. Additionally, we concluded that the internal interactions among multiple Li2Sn-adsorbed structures facilitate the capture of Li2Sn. Furthermore, we found that B-doped graphdiyne is a promising host material since it exhibits a stronger attraction to Li2Sn than other selected materials and an outstanding sulphur loading of ∼70 wt%.

Graphical abstract: Immobilisation of sulphur on cathodes of lithium–sulphur batteries via B-doped atomic-layer carbon materials

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Publication details

The article was received on 19 Dec 2018, accepted on 14 Feb 2019 and first published on 14 Feb 2019


Article type: Paper
DOI: 10.1039/C8CP07736C
Citation: Phys. Chem. Chem. Phys., 2019, Advance Article

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    Immobilisation of sulphur on cathodes of lithium–sulphur batteries via B-doped atomic-layer carbon materials

    D. Rao, H. Yang, X. Shen, X. Yan and G. Qiao, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C8CP07736C

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