Kiai, Maryam Sadat and Aslfattahi, Navid and Mansoor, Abdullateef 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. pp. 1-10. ISSN 0947-7047. (Published)
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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 |
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| Additional Information: | Indexed by Scopus |
| Uncontrolled Keywords: | Batteries; Carbon doping; Catalytic properties; Cycle stability; DFT; ZnO |
| Subjects: | Q Science > QD Chemistry T Technology > TJ Mechanical engineering and machinery T Technology > TK Electrical engineering. Electronics Nuclear engineering T Technology > TP Chemical technology |
| Faculty/Division: | Faculty of Mechanical and Automotive Engineering Technology Centre for Research in Advanced Fluid & Processes (Fluid Centre) |
| Depositing User: | Mrs. Nurul Hamira Abd Razak |
| Date Deposited: | 07 Jul 2025 03:28 |
| Last Modified: | 07 Jul 2025 03:28 |
| URI: | http://umpir.ump.edu.my/id/eprint/45023 |
| Download Statistic: | View Download Statistics |
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