A DFT prediction of two-dimensional MB3 (M = V,Nb, and Ta) monolayers as excellent anode materials for lithium-ion batteries |
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| Authors: | Jiahui Wang Lina Bai Xiangru Zhao Hong Gao Li Niu |
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| Affiliation: | Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025 China, |
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| 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.The boron-exposed MB3 monolayers (M = V, Nb and Ta) formed by interpenetrating MB4 units have high Li-ion capacities. |
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