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      Alkali metal intercalation in MXene/Graphene heterostructures: a new platform for ion battery applications

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      Author(s)
      Demiroğlu, İ.
      Peeters, F. M.
      Gülseren, Oğuz
      Çakır, D.
      Sevik, C.
      Date
      2019
      Source Title
      Journal of Physical Chemistry Letters
      Print ISSN
      1948-7185
      Publisher
      American Chemical Society
      Volume
      10
      Issue
      4
      Pages
      727 - 734
      Language
      English
      Type
      Article
      Item Usage Stats
      169
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      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.
      Keywords
      Binding energy
      Two dimensional materials
      Ions
      Batteries
      Heterostructures
      Permalink
      http://hdl.handle.net/11693/53377
      Published Version (Please cite this version)
      https://dx.doi.org/10.1021/acs.jpclett.8b03056
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