Unveiling the effects of oxygen doping on two-dimensional GaN for the sulfur reduction reaction in lithium-sulfur batteries.

Authors

Keat Hoe Yeoh, Muhammad Zhafran Zakaria, Yee Hui Robin Chang, Vannajan Sanghiran Lee, Boon Tong Goh, Khian-Hooi Chew, Edward Yi Chang, Hung-Wei Yu, Chang Fu Dee

Published in

Physical chemistry chemical physics : PCCP. Jul 27, 2026. Epub Jul 27, 2026.

Abstract

The presence of oxygen in bulk GaN, whether from intentional or unintentional doping, has been widely studied. However, the impact of oxygen doping on two-dimensional (2D) GaN as a sulfur host in Li-S batteries, particularly for mitigating the shuttle effect, remains largely unexplored. Herein, we use first-principles calculations to systematically evaluate the sulfur reduction reaction (SRR) on oxygen-doped 2D GaNs. Four doping configurations are considered: substitutional single-atom oxygen at Ga or N sites and interstitial oxygen in monoatomic (O) and diatomic (O₂) forms. We find that lithium polysulfides anchor strongly to oxygen-doped 2D GaN, with solvation exerting minimal influence on anchoring strengths. Interstitial oxygen doping lowers the Li₂S decomposition barrier by 0.22 eV compared to the pristine 2D GaN. The lowering of the decomposition barrier is attributed to the elongation of the Li-S bond, higher charge transfer and moderate binding energy of Li₂S on the 2D GaN. These results highlight that oxygen-doped 2D GaN is a promising anchoring material for lithium polysulfides and an efficient SRR electrocatalyst for Li-S batteries.

PMID:
42507468
Bibliographic data and abstract were imported from PubMed on 27 Jul 2026.

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