A DFT study on the fundamental mechanisms of quantum capacitance enhancement within the carbon-based electrodes through different classes of doped configurations from biomass-derived elements
Density functional calculations were performed on 15 functionalized graphene models to investigate the enhancement of quantum capacitance (CQ) by common dopant elements N, P, S, and O from biomaterials. Geometry optimizations and formation energy calculations demonstrated that the van der Waals radi...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-03-01
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| Series: | Results in Materials |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590048X24000037 |
| _version_ | 1797261866391568384 |
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| author | Threrawee Sanglaow Kittiya Prasert Chalathorn Chanthad Monrudee Liangruksa Thana Sutthibutpong |
| author_facet | Threrawee Sanglaow Kittiya Prasert Chalathorn Chanthad Monrudee Liangruksa Thana Sutthibutpong |
| author_sort | Threrawee Sanglaow |
| collection | DOAJ |
| description | Density functional calculations were performed on 15 functionalized graphene models to investigate the enhancement of quantum capacitance (CQ) by common dopant elements N, P, S, and O from biomaterials. Geometry optimizations and formation energy calculations demonstrated that the van der Waals radius and additional covalent bonds influenced the mechanical stress and formation energy, particularly due to the distortion of the graphene lattice caused by larger S or P atoms replacing carbon atoms. According to both the CQ and formation energy calculations, nitrogen emerged as the most promising doping element for enhancing CQ, followed by phosphorus, while sulfur showed a relatively lower contribution. Electron density profiles indicated that the improvement of CQ was facilitated by the lone pair electrons at the defects. The effects of dopants on electronic structures were further elucidated through CQ characteristics, resulting in the classification of functionalized graphene models into three types. The ‘graphitic’ type represented configurations that preserved most of the electronic structure of pristine graphene, while ‘p-type’ and ‘n-type’ represented those experienced the loss and gain of valence electrons, respectively. This electronic structure-based classification of doping provides valuable insights for future designs, enabling control over sintering and doping conditions in biomass-derived electrode materials for supercapacitors. |
| first_indexed | 2024-03-08T13:33:45Z |
| format | Article |
| id | doaj.art-cb2a851808cb4d0aa4aca37c1d169f85 |
| institution | Directory Open Access Journal |
| issn | 2590-048X |
| language | English |
| last_indexed | 2024-04-24T23:48:01Z |
| publishDate | 2024-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Materials |
| spelling | doaj.art-cb2a851808cb4d0aa4aca37c1d169f852024-03-15T04:44:29ZengElsevierResults in Materials2590-048X2024-03-0121100529A DFT study on the fundamental mechanisms of quantum capacitance enhancement within the carbon-based electrodes through different classes of doped configurations from biomass-derived elementsThrerawee Sanglaow0Kittiya Prasert1Chalathorn Chanthad2Monrudee Liangruksa3Thana Sutthibutpong4Department of Physics, King Mongkut's University of Technology Thonburi (KMUTT), Bangkok 10140, ThailandDepartment of Physics, King Mongkut's University of Technology Thonburi (KMUTT), Bangkok 10140, ThailandNational Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA), Pathum Thani 12120, ThailandNational Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA), Pathum Thani 12120, ThailandDepartment of Physics, King Mongkut's University of Technology Thonburi (KMUTT), Bangkok 10140, Thailand; Center of Excellence in Theoretical and Computational Science (TaCS-CoE), Faculty of Science, King Mongkut's University of Technology Thonburi (KMUTT), Thung Khru, Bangkok, Thailand; Corresponding author. Department of Physics, King Mongkut's University of Technology Thonburi (KMUTT) 126 Pracha-Uthit Rd., Bangmod, Thung-Khru, Bangkok 10140, Thailand.Density functional calculations were performed on 15 functionalized graphene models to investigate the enhancement of quantum capacitance (CQ) by common dopant elements N, P, S, and O from biomaterials. Geometry optimizations and formation energy calculations demonstrated that the van der Waals radius and additional covalent bonds influenced the mechanical stress and formation energy, particularly due to the distortion of the graphene lattice caused by larger S or P atoms replacing carbon atoms. According to both the CQ and formation energy calculations, nitrogen emerged as the most promising doping element for enhancing CQ, followed by phosphorus, while sulfur showed a relatively lower contribution. Electron density profiles indicated that the improvement of CQ was facilitated by the lone pair electrons at the defects. The effects of dopants on electronic structures were further elucidated through CQ characteristics, resulting in the classification of functionalized graphene models into three types. The ‘graphitic’ type represented configurations that preserved most of the electronic structure of pristine graphene, while ‘p-type’ and ‘n-type’ represented those experienced the loss and gain of valence electrons, respectively. This electronic structure-based classification of doping provides valuable insights for future designs, enabling control over sintering and doping conditions in biomass-derived electrode materials for supercapacitors.http://www.sciencedirect.com/science/article/pii/S2590048X24000037Density functional theoryDoped grapheneElectronic structureQuantum capacitance |
| spellingShingle | Threrawee Sanglaow Kittiya Prasert Chalathorn Chanthad Monrudee Liangruksa Thana Sutthibutpong A DFT study on the fundamental mechanisms of quantum capacitance enhancement within the carbon-based electrodes through different classes of doped configurations from biomass-derived elements Results in Materials Density functional theory Doped graphene Electronic structure Quantum capacitance |
| title | A DFT study on the fundamental mechanisms of quantum capacitance enhancement within the carbon-based electrodes through different classes of doped configurations from biomass-derived elements |
| title_full | A DFT study on the fundamental mechanisms of quantum capacitance enhancement within the carbon-based electrodes through different classes of doped configurations from biomass-derived elements |
| title_fullStr | A DFT study on the fundamental mechanisms of quantum capacitance enhancement within the carbon-based electrodes through different classes of doped configurations from biomass-derived elements |
| title_full_unstemmed | A DFT study on the fundamental mechanisms of quantum capacitance enhancement within the carbon-based electrodes through different classes of doped configurations from biomass-derived elements |
| title_short | A DFT study on the fundamental mechanisms of quantum capacitance enhancement within the carbon-based electrodes through different classes of doped configurations from biomass-derived elements |
| title_sort | dft study on the fundamental mechanisms of quantum capacitance enhancement within the carbon based electrodes through different classes of doped configurations from biomass derived elements |
| topic | Density functional theory Doped graphene Electronic structure Quantum capacitance |
| url | http://www.sciencedirect.com/science/article/pii/S2590048X24000037 |
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