Alkali metal intercalation in MXene/Graphene heterostructures: a new platform for ion battery applications
| buir.contributor.author | Gülseren, Oğuz | |
| dc.citation.epage | 734 | en_US |
| dc.citation.issueNumber | 4 | en_US |
| dc.citation.spage | 727 | en_US |
| dc.citation.volumeNumber | 10 | en_US |
| dc.contributor.author | Demiroğlu, İ. | en_US |
| dc.contributor.author | Peeters, F. M. | en_US |
| dc.contributor.author | Gülseren, Oğuz | en_US |
| dc.contributor.author | Çakır, D. | en_US |
| dc.contributor.author | Sevik, C. | en_US |
| dc.date.accessioned | 2020-02-17T06:29:31Z | |
| dc.date.available | 2020-02-17T06:29:31Z | |
| dc.date.issued | 2019 | |
| dc.department | Department of Physics | en_US |
| dc.description.abstract | The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)2, Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for Ti2CO2/graphene and V2CO2/graphene heterostructures but not for Sc2C(OH)2. Diffusion kinetics calculations showed the advantage of MXene/graphene heterostructures over sole MXene systems as the energy barriers are halved for the considered alkali metals. Low energy barriers are found for Na and K ions, which are promising for fast charge/discharge rates. Calculated voltage profiles reveal that estimated high capacities can be fully achieved for Na ion in V2CO2/graphene and Ti2CO2/graphene heterostructures. Our results indicate that Ti2CO2/graphene and V2CO2/graphene electrode materials are very promising for Na ion battery applications. The former could be exploited for low voltage applications while the latter will be more appropriate for higher voltages. | en_US |
| dc.identifier.doi | 10.1021/acs.jpclett.8b03056 | en_US |
| dc.identifier.issn | 1948-7185 | |
| dc.identifier.uri | http://hdl.handle.net/11693/53377 | |
| dc.language.iso | English | en_US |
| dc.publisher | American Chemical Society | en_US |
| dc.relation.isversionof | https://dx.doi.org/10.1021/acs.jpclett.8b03056 | en_US |
| dc.source.title | Journal of Physical Chemistry Letters | en_US |
| dc.subject | Binding energy | en_US |
| dc.subject | Two dimensional materials | en_US |
| dc.subject | Ions | en_US |
| dc.subject | Batteries | en_US |
| dc.subject | Heterostructures | en_US |
| dc.title | Alkali metal intercalation in MXene/Graphene heterostructures: a new platform for ion battery applications | en_US |
| dc.type | Article | en_US |
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