Abstract
Lithium–sulfur (Li–S) batteries, renowned for their potential high energy density, have attracted attention due to their use of earth-abundant elements. However, a significant challenge lies in developing suitable materials for both lithium-based anodes, which are less prone to lithium dendrite formation, and sulfur-based cathodes. This obstacle has hindered their widespread commercial viability. In this study, we present a novel sulfur host material in the form of a two-dimensional semiconductor boron nitride framework, specifically the 2D orthorhombic diboron dinitride (o-B2N2). The inherent conductivity of o-B2N2 mitigates the insulating nature often observed in sulfur-based electrodes. Notably, the o-B2N2 surface demonstrates a high binding affinity for long-chain Li-polysulfides, leading to a significant reduction in their dissolution into the DME/DOL electrolytes. Furthermore, the preferential deposition of Li2S on the o-B2N2 surface expedites the kinetics of the lithium polysulfide redox reactions. Additionally, our investigations have revealed a catalytic mechanism on the o-B2N2 surface, significantly reducing the free energy barriers for various sulfur reduction reactions. Consequently, the integration of o-B2N2 as a host cathode material for Li–S batteries holds great promise in suppressing the shuttle effect of lithium polysulfides and ultimately enhancing the overall battery performance. This represents a practical advancement for the application of Li–S batteries.
Original language | English |
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Article number | 147518 |
Number of pages | 10 |
Journal | Chemical Engineering Journal |
Volume | 479 |
DOIs | |
Publication status | Published - 2024 |
Funding
Funding Information:N.K. gratefully acknowledges computational resources from the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (The Netherlands Organization for Scientific Research, NWO) domain Science. R.A. acknowledges the Swedish Research Council (VR-2016-06014 & VR-2020-04410), J. Gust. Richert stiftelse, Sweden (2021-00665), and SNIC (2021/1-42 and 2022/1-34) Sweden for support. A.A. acknowledges support from the PPR2 Project (MESRSF-CNRST ).
Keywords
- 2D o-BN monolayer
- Electrocatalytic properties
- First-principles calculations
- Lithium polysulfide
- Organic electrolyte
- Shuttle effect