Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries
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 zin...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Institute for Ionics
2025
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| Online Access: | http://umpir.ump.edu.my/id/eprint/45023/ http://umpir.ump.edu.my/id/eprint/45023/1/Experimental%20and%20DFT%20calculations%20for%20CZnO%40S%20cathode.pdf |
| _version_ | 1848827238346129408 |
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| author | Kiai, Maryam Sadat Aslfattahi, Navid Mansoor, Abdullateef Karatas, Deniz Baydogan, Nilgun Samylingam, Lingenthiran Kadirgama, Kumaran Kok, Chee Kuang |
| author_facet | Kiai, Maryam Sadat Aslfattahi, Navid Mansoor, Abdullateef Karatas, Deniz Baydogan, Nilgun Samylingam, Lingenthiran Kadirgama, Kumaran Kok, Chee Kuang |
| author_sort | Kiai, Maryam Sadat |
| building | UMP Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-15T03:57:32Z |
| format | Article |
| id | ump-45023 |
| institution | Universiti Malaysia Pahang |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T03:57:32Z |
| publishDate | 2025 |
| publisher | Institute for Ionics |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | ump-450232025-07-07T03:28:06Z http://umpir.ump.edu.my/id/eprint/45023/ Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries Kiai, Maryam Sadat Aslfattahi, Navid Mansoor, Abdullateef Karatas, Deniz Baydogan, Nilgun Samylingam, Lingenthiran Kadirgama, Kumaran Kok, Chee Kuang QD Chemistry TJ Mechanical engineering and machinery TK Electrical engineering. Electronics Nuclear engineering TP Chemical technology 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. Institute for Ionics 2025 Article PeerReviewed pdf en cc_by_4 http://umpir.ump.edu.my/id/eprint/45023/1/Experimental%20and%20DFT%20calculations%20for%20CZnO%40S%20cathode.pdf 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) https://doi.org/10.1007/s11581-025-06416-9 https://doi.org/10.1007/s11581-025-06416-9 |
| spellingShingle | QD Chemistry TJ Mechanical engineering and machinery TK Electrical engineering. Electronics Nuclear engineering TP Chemical technology Kiai, Maryam Sadat Aslfattahi, Navid Mansoor, Abdullateef Karatas, Deniz Baydogan, Nilgun Samylingam, Lingenthiran Kadirgama, Kumaran Kok, Chee Kuang Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries |
| title | Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries |
| title_full | Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries |
| title_fullStr | Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries |
| title_full_unstemmed | Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries |
| title_short | Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries |
| title_sort | experimental and dft calculations for c/zno@s cathode and prelithiation si anode for advanced sulfur-based batteries |
| topic | QD Chemistry TJ Mechanical engineering and machinery TK Electrical engineering. Electronics Nuclear engineering TP Chemical technology |
| url | http://umpir.ump.edu.my/id/eprint/45023/ http://umpir.ump.edu.my/id/eprint/45023/ http://umpir.ump.edu.my/id/eprint/45023/ http://umpir.ump.edu.my/id/eprint/45023/1/Experimental%20and%20DFT%20calculations%20for%20CZnO%40S%20cathode.pdf |