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• W3157494536 startingPage "111223" @default.
• W3157494536 abstract "Theoretical studies have been performed on the intrinsic ferromagnetic MXene Fe2C, which is promising electrode material for Li, Na, and K ion battery. Formation energy and phonon dispersion calculations indicate that Fe2CT2 (T = O, F, Se) with AA arrangement are stable. The predicted open circuit voltages of the -O terminated Fe2C are larger than 3.1 V when Li, Na and K ions are intercalated. Diffusion barrier calculations indicate that the -Se functional group can enlarge the interspace of Fe2CT2 and facilitate the diffusion of ions. Besides, the non-metal NH4+ ion have also been considered as charge carrier, which shows that the voltages are larger than 2.62 V with -O, -F functionalized Fe2CT2 and the diffusion barriers are smaller than 0.36 eV. In this study, we quantitatively assess the functionalized Fe2CT2 as candidate cathode materials and elucidate the chemical and structural characteristic that govern mono- and multi-valent ions diffusion." @default.
• W3157494536 created "2021-05-10" @default.
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• W3157494536 date "2021-08-01" @default.
• W3157494536 modified "2023-10-16" @default.
• W3157494536 title "Theoretical study on Fe2C MXene as electrode material for secondary battery" @default.
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• W3157494536 doi "https://doi.org/10.1016/j.chemphys.2021.111223" @default.
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