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Title
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Alkali metal intercalation in MXene/graphene heterostructures : a new platform for ion battery applications
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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The journal of physical chemistry letters / American Chemical Society. - Washington, D.C, 2010, currens
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Publication
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Washington, D.C
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American Chemical Society
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2019
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ISSN
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1948-7185
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DOI
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10.1021/ACS.JPCLETT.8B03056
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Volume/pages
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10
:4
(2019)
, p. 727-734
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ISI
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000459948800005
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Pubmed ID
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30694678
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Full text (Publisher's DOI)
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