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• W4308186194 abstract "Transition metal borides (MBenes) have recently drawn great attention due to their excellent electrochemical performance as anode materials for lithium-ion batteries (LIBs). Using the structural search code and first-principles calculations, we identify a group of the MB3 monolayers (M = V, Nb and Ta) consisting of multiple MB4 units interpenetrating with each other. The MB3 monolayers with non-chemically active surfaces are stable and have metal-like conduction. As the anode materials for Li-ion storage, the low diffusion barrier, high theoretical capacity, and suitable average open circuit voltage indicate that the MB3 monolayers have excellent electrochemical performance, due to the B3 chain exposed on the surface improving the Li atoms' direct adsorption. In addition, the adsorbed Li-ions are in an ordered hierarchical arrangement and the substrate structure remains intact at room temperature, which ensures excellent cycling performance. This work provides a novel idea for designing high-performance anode materials for LIBs." @default.
• W4308186194 created "2022-11-09" @default.
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• W4308186194 date "2022-01-01" @default.
• W4308186194 modified "2023-10-02" @default.
• W4308186194 title "A DFT prediction of two-dimensional MB₃ (M = V, Nb, and Ta) monolayers as excellent anode materials for lithium-ion batteries" @default.
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• W4308186194 doi "https://doi.org/10.1039/d2ra05111g" @default.
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