Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca Batteries
The efficient performance of metal-ion batteries strongly depends on electrode materials characteristics. Two-dimensional (2D) materials are among promising electrode materials for metal-ion battery cells, owing to their excellent structural and electronic properties. Two-dimensional graphdiyne has...
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MDPI AG
2021-03-01
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| Online Access: | https://www.mdpi.com/2076-3417/11/5/2308 |
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| author | Mohammad Salavati Naif Alajlan Timon Rabczuk |
| author_facet | Mohammad Salavati Naif Alajlan Timon Rabczuk |
| author_sort | Mohammad Salavati |
| collection | DOAJ |
| description | The efficient performance of metal-ion batteries strongly depends on electrode materials characteristics. Two-dimensional (2D) materials are among promising electrode materials for metal-ion battery cells, owing to their excellent structural and electronic properties. Two-dimensional graphdiyne has been recently fabricated and revealed unique storage capacities and fast charging rates. The current study explores the performance of the novel phosphorated-triphenylene graphdiyne (P-TpG) monolayer as an anode material for Li-, Na-, K-, Mg-, and Ca-ions storage via extensive density functional theory (DFT) simulations. Our results reveal that the stable structure of P-TpG monolayers delivers ultra-high storage capacities of ~2148, ~1696, ~1017, and ~2035 mA·h·g<sup>−1</sup> for Li-, Na-, K-, and Ca- ions, respectively. Notably, the metallic electronic behavior is illustrated by adsorbing metal-ions on the P-TpG nanosheets, suggesting a good electronic conductivity. The NEB results demonstrate that P-TpG can serve as an outstanding candidate for the optimal charging/discharging process. This theoretical study suggests P-TpG nanosheets as a highly promising candidate for the design of advanced metal-ion batteries with remarkable charge capacities and optimal charging/discharging rates. |
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| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-09T05:24:15Z |
| publishDate | 2021-03-01 |
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| spelling | doaj.art-5c949c5bf53e47dea9b87d618570fce62023-12-03T12:38:26ZengMDPI AGApplied Sciences2076-34172021-03-01115230810.3390/app11052308Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca BatteriesMohammad Salavati0Naif Alajlan1Timon Rabczuk2Material Engineering Department, Institute of Material Science and Technology, Technische Universität Berlin, 10623 Berlin, GermanyDepartment of Computer Engineering, College of Computer and Information Sciences, King Saud University, Riyadh 11543, Saudi ArabiaDepartment of Computer Engineering, College of Computer and Information Sciences, King Saud University, Riyadh 11543, Saudi ArabiaThe efficient performance of metal-ion batteries strongly depends on electrode materials characteristics. Two-dimensional (2D) materials are among promising electrode materials for metal-ion battery cells, owing to their excellent structural and electronic properties. Two-dimensional graphdiyne has been recently fabricated and revealed unique storage capacities and fast charging rates. The current study explores the performance of the novel phosphorated-triphenylene graphdiyne (P-TpG) monolayer as an anode material for Li-, Na-, K-, Mg-, and Ca-ions storage via extensive density functional theory (DFT) simulations. Our results reveal that the stable structure of P-TpG monolayers delivers ultra-high storage capacities of ~2148, ~1696, ~1017, and ~2035 mA·h·g<sup>−1</sup> for Li-, Na-, K-, and Ca- ions, respectively. Notably, the metallic electronic behavior is illustrated by adsorbing metal-ions on the P-TpG nanosheets, suggesting a good electronic conductivity. The NEB results demonstrate that P-TpG can serve as an outstanding candidate for the optimal charging/discharging process. This theoretical study suggests P-TpG nanosheets as a highly promising candidate for the design of advanced metal-ion batteries with remarkable charge capacities and optimal charging/discharging rates.https://www.mdpi.com/2076-3417/11/5/2308phosphorated triphenylene-graphdiynefirst principlesmetal-ions batteries2D anode materials |
| spellingShingle | Mohammad Salavati Naif Alajlan Timon Rabczuk Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca Batteries Applied Sciences phosphorated triphenylene-graphdiyne first principles metal-ions batteries 2D anode materials |
| title | Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca Batteries |
| title_full | Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca Batteries |
| title_fullStr | Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca Batteries |
| title_full_unstemmed | Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca Batteries |
| title_short | Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca Batteries |
| title_sort | theoretical prediction of p triphenylene graphdiyne as an excellent anode material for li na k mg and ca batteries |
| topic | phosphorated triphenylene-graphdiyne first principles metal-ions batteries 2D anode materials |
| url | https://www.mdpi.com/2076-3417/11/5/2308 |
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