期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 4, 页码 727-734出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b03056
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资金
- TUBITAK [116F080]
- BAGEP Award of the Science Academy
- FLAG -ERA project TRANS-2D-TMD
- University of North Dakota Early Career Award [20622-4000-02624]
- ND EPSCoR through NSF grant [OIA-1355466]
- U.S. Department of Energy, Office of Science [DE-AC02-06CH11357]
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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