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Nitrogen-Doped Buckybowls as Potential Scaffold Material for Lithium-Sulfur Battery: A DFT Study

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Abstract

Using density functional theory calculations, we have investigated the influence of nitrogen doping in buckybowls on lithium polysulfide adsorption. Nitrogen doping in the edges of buckybowls increases the bowl depth than in the hub position. Buckybowls with pyridinic nitrogen holds lithium polysulfides with higher adsorption energies. Besides, the deeper bowl depth enhances the adsorption of lithium polysulfides. Bowl to bowl inversion is observed during the interaction with lithium polysulfides. 2 N-Pyridinic-azacorannulene exhibits better lithium polysulfide adsorption than all other 2D surfaces due to lower chemical hardness and higher bowl depth. The inference obtained in the present study can help design better scaffold material for lithium polysulfide adsorption.

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Acknowledgements

The authors thank the University Grants Commission, New Delhi, India, for providing funds to establish High Performance Computing facility, under the Center with Potential for Excellence in Particular Area (CPEPA) scheme [Grant 2-8/2016 (NS/PE) dated October 3, 2016].

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  1. Department of Physics, Bharathiar University, Tamil Nadu, Coimbatore, 641016, India

    Meera Cheviri & Senthilkumar Lakshmipathi

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  1. Meera Cheviri
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Meera Cheviri: conceptualization, methodology, formal analysis, writing—review and editing. Senthilkumar Lakshmipathi: conceptualization, methodology, formal analysis, writing—review and editing.

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Correspondence to Senthilkumar Lakshmipathi.

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Cheviri, M., Lakshmipathi, S. Nitrogen-Doped Buckybowls as Potential Scaffold Material for Lithium-Sulfur Battery: A DFT Study. Electrocatalysis 12, 678–690 (2021). https://doi.org/10.1007/s12678-021-00678-3

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