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• W3000000978 abstract "As a strategy to improve the catalytic performances of two-dimensional transition metal dichalcogenide materials, doping and defect engineering are widely used. However, it is extremely challenging to find proper new materials and doping/defect engineering conditions relying only on experimental trial-and-error. In this study, use of vanadium disulfide (VS2) was suggested as an effective cathode catalyst for Li-air batteries (LABs), under the condition of proper doping engineering to optimize electrochemical performances. To investigate the dopant screening and doping processing optimization of VS2, a theoretical concept, which combines first-principles calculations and thermodynamic modeling, was first derived and suggested. Through our approach, it is worth noting that F- and N-doping on H-VS2 shows superior overpotential properties (0.68 V and 0.76 V) than the carbon-based cathode and NH3 and O2 as reactant for T-VS2, and N2 and H2 for H-VS2 are necessary to control the N doping on VS2. Our theoretical work provides the guideline for application of VS2 to cathode of LABs and leads to further insights for designing a new cathode materials based on two-dimensional materials." @default.
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• W3000000978 date "2020-04-01" @default.
• W3000000978 modified "2023-10-05" @default.
• W3000000978 title "Theoretical dopant screening and processing optimization for vanadium disulfide as cathode material for Li-air batteries: A density functional theory study" @default.
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• W3000000978 doi "https://doi.org/10.1016/j.apsusc.2020.145276" @default.
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