Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries

Kiai M. S., Aslfattahi N., Mansoor M., KARATAŞ D., Baydoğan N., Samylingam L., ...More

Ionics, vol.31, no.7, pp.6819-6828, 2025 (SCI-Expanded, Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 31 Issue: 7
  • Publication Date: 2025
  • Doi Number: 10.1007/s11581-025-06416-9
  • Journal Name: Ionics
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Compendex, INSPEC
  • Page Numbers: pp.6819-6828
  • Keywords: Batteries, Carbon doping, Catalytic properties, Cycle stability, DFT, ZnO
  • Manisa Celal Bayar University Affiliated: Yes

Abstract

The advancement of modified electrodes for the next generation of sulfur-based batteries has become a prominent focus of research. This study introduces a detailed DFT calculations for the cell with carbon-doped ZnO/S as a potential cathode material through urea-assisted thermal decomposition of zinc acetate. Ultralong cycling stability is achieved after 500 cycles at 2 C for C-doped ZnO, resulting in an impressive reversibility of 981 mAh g−1, with a capacity retention of 86.2% and minimal capacity degradation of just 0.023% per cycle. The carbon-doped ZnO/LiS2 model has a higher electrical conductivity compared to the Li2S/ZnO model. The DFT result proved the strong interaction of silicon with both carbon and oxygen; subsequently, the interaction in ZnO models containing SiS₂ was much higher, especially in the model containing carbon, which is in good agreement with our experiments.