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A first-principles study on chemical adsorption of lithium polysulfide molecules: investigating the influence of carbon, boron, and nitrogen vacancies in boron carbon nitride 2D sheets

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Abstract

In this study, we examined the molecular structure of pristine and defective BCN surfaces for the adsorption of lithium polysulfides. We introduced C/B/N vacancies to the 2D BCN surface and observed that the bandgap decreased in the order of BCN > C–BCN > B–BCN > N–BCN. The adsorption of lithium polysulfides on both pristine and defective BCN surfaces was primarily through physisorption. Our results indicated that the N–BCN surface showed good adsorption with smaller lithium polysulfides, while the C–BCN surface bound strongly with longer lithium polysulfides. We found that introducing vacancies in BCN surfaces improved the adsorption of lithium polysulfides, with values comparable to those of other 2D materials. Therefore, we propose that defective BCN surfaces can be effectively utilized as a cathode scaffold for lithium polysulfide capture in lithium–sulfur batteries.

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Acknowledgements

The authors thank the University Grants Commission, New Delhi, India, for providing funds to establish a 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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University Grants Commission, INDIA, Grant 2-8/2016 (NS/PE) dated October 3, 2016.

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  1. Department of Physics, Bharathiar University, Coimbatore, Tamil Nadu, 641046, India

    Meera Cheviri & Senthilkumar Lakshmipathi

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  1. Meera Cheviri
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MC: methodology, software, data curation, formal analysis, writing—original draft. SL: methodology, software, data curation, formal analysis, review and editing

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Correspondence to Senthilkumar Lakshmipathi.

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Cheviri, M., Lakshmipathi, S. A first-principles study on chemical adsorption of lithium polysulfide molecules: investigating the influence of carbon, boron, and nitrogen vacancies in boron carbon nitride 2D sheets. Appl. Phys. A 129, 573 (2023). https://doi.org/10.1007/s00339-023-06849-x

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