Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca Batteries
| dc.contributor.author | Salavati, Mohammad | |
| dc.contributor.author | Alajlan, Naif | |
| dc.contributor.author | Rabczuk, Timon | |
| dc.date.accessioned | 2021-04-09T12:44:08Z | |
| dc.date.available | 2021-04-09T12:44:08Z | |
| dc.date.issued | 2021-03-05 | |
| dc.date.updated | 2021-04-08T17:44:41Z | |
| dc.description.abstract | 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−1 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. | en |
| dc.identifier.eissn | 2076-3417 | |
| dc.identifier.uri | https://depositonce.tu-berlin.de/handle/11303/12983 | |
| dc.identifier.uri | http://dx.doi.org/10.14279/depositonce-11778 | |
| dc.language.iso | en | en |
| dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | en |
| dc.subject.ddc | 600 Technik, Technologie | de |
| dc.subject.other | phosphorated triphenylene-graphdiyne | en |
| dc.subject.other | first principles | en |
| dc.subject.other | metal-ions batteries | en |
| dc.subject.other | 2D anode materials | en |
| dc.title | Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca Batteries | en |
| dc.type | Article | en |
| dc.type.version | publishedVersion | en |
| dcterms.bibliographicCitation.articlenumber | 2308 | en |
| dcterms.bibliographicCitation.doi | 10.3390/app11052308 | en |
| dcterms.bibliographicCitation.issue | 5 | en |
| dcterms.bibliographicCitation.journaltitle | Applied Sciences | en |
| dcterms.bibliographicCitation.originalpublishername | MDPI | en |
| dcterms.bibliographicCitation.originalpublisherplace | Basel | en |
| dcterms.bibliographicCitation.volume | 11 | en |
| tub.accessrights.dnb | free | en |
| tub.affiliation | Fak. 3 Prozesswissenschaften::Inst. Werkstoffwissenschaften und -technologien::FG Werkstofftechnik | de |
| tub.affiliation.faculty | Fak. 3 Prozesswissenschaften | de |
| tub.affiliation.group | FG Werkstofftechnik | de |
| tub.affiliation.institute | Inst. Werkstoffwissenschaften und -technologien | de |
| tub.publisher.universityorinstitution | Technische Universität Berlin | en |