Citation

Kiai, Maryam Sadat and Aslfattahi, Navid and Mansoor, Mubashir and Karatas, Deniz and Baydogan, Nilgun and Samylingam, Lingenthiran and Kadirgama, Kumaran and Kok, Chee Kuang (2025) Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries. Ionics. ISSN 0947-7047

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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.

Item Type:	Article
Uncontrolled Keywords:	Batteries · ZnO · Carbon doping · Cycle stability · DFT · Catalytic properties
Subjects:	T Technology > TK Electrical engineering. Electronics Nuclear engineering > TK9001-9401 Nuclear engineering. Atomic power
Divisions:	Faculty of Engineering and Technology (FET)
Depositing User:	Ms Suzilawati Abu Samah
Date Deposited:	30 Jun 2025 03:19
Last Modified:	30 Jun 2025 03:19
URII:	http://shdl.mmu.edu.my/id/eprint/14152

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