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Issue 48, 2017
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Polysulfide intercalation in bilayer-structured graphitic C3N4: a first-principles study

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Abstract

Lithium–sulfur (Li–S) batteries have attracted increasing attention due to their high theoretical capacity, being a promising candidate for portable electronics, electric vehicles and large-scale energy storage. The interactions of bilayer structured graphitic C3N4 (bi-C3N4) with S8, lithium polysulfides (LiPSs), 1,3-dioxolane, 1,2-dimethoxyethane and tetrahydrofuran ether-based solvents have been studied using first-principles calculations. It has been found that the (micropore-scale) interlayer of bi-C3N4 shows intimate contact and strong binding with S8 and LiPSs due to the formation of chemical Li–N bonds. The incorporation of soluble LiPSs by the wrinkled layers of bi-C3N4 with 5.5–7.2 Å interlayer pores can suppress the shuttling effect. The interlayer ultramicropores with interlayer distances of <4 Å can accommodate the small Li2S2 and Li2S molecules, and impede the irreversible reaction between the solvents and the LiPSs. The calculated energy gap of bi-C3N4 decreases to be narrow during lithiation. Our results can provide a guideline for promoting the electrochemical performance of microporous g-C3N4/sulfur composites for Li–S batteries.

Graphical abstract: Polysulfide intercalation in bilayer-structured graphitic C3N4: a first-principles study

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Publication details

The article was received on 06 Aug 2017, accepted on 16 Nov 2017 and first published on 16 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP05334G
Citation: Phys. Chem. Chem. Phys., 2017,19, 32708-32714
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    Polysulfide intercalation in bilayer-structured graphitic C3N4: a first-principles study

    S. Li, S. Yang, D. Shen, W. Sun, X. Shan, W. Dong, Y. Chen, X. Zhang, Y. Mao and S. Tang, Phys. Chem. Chem. Phys., 2017, 19, 32708
    DOI: 10.1039/C7CP05334G

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