A new insight into high-performance NiS2@g-C3N4 anode for lithium-ion batteries – a DFT calculation and ex-situ XPS approach

Abstract

Various transition metal sulfides have been considered alternatives for graphite in the anode of lithium-ion batteries. However, poor cycling property caused by polysulfide dissolution and structure devastation hinders their practical applications. In this work, the NiS2 has been coated by a g-C3N4 layer using a facile gas-solid state reaction for a durable-cycling-performance anode for lithium-ion batteries. The composite anode delivered a specific capacity of 972.4 mAh·g−1 after 500 cycles. This improvement was regarded as a result of enhanced charge transfer by the local internal electric field formation and the key role of g-C3N4 in polysulfide hosting and solid electrolyte interphase stabilization, clarifying via ultra-violet electron spectroscopy, density functional theory calculations, and ex-situ XPS approach.
H., Tran Huu, Ha; T.N., Ngoc, Tri Nguyen; N.S.M., Viswanath, Noolu Srinivasa Manikanta; M.T.X., Nguyen, Minh Thu X.; T.H.T., Kim, Tuyen Huynh Thi; V.L., Vo, Vien L.; M., van Tran, Man; H., Phi, Hungnguyen,
https://doi.org/10.1016/j.jpowsour.2025.237719