Semi-hydrogenated SiB: A promising anode material for lithium-ion and sodium-ion batteries

Design and development of new high-performance electrode materials are of great importance to im-prove the energy density in energy storage devices such as lithium-ion batteries (LIBs), and sodium-ion batteries (NIBs). In this work, we introduce semi hydrogenated SiB (H-SiB) as an effective anode material for LIBs and NIBs using first-principles calculations. The electronic properties of H-SiB indicate semicon-ducting behavior before lithiation and metallic behavior after lithiation. A theoretical capacity of 1343 and 671.7 mAh. g -1 is predicted for LIBs and NIBs, respectively, which proves that H-SiB can be an incred-ible electrode material among 2D materials. Meanwhile, the calculated low diffusion barrier heights in combination with low open-circuit voltages and enhanced electronic conductivity after Li/Na ions inter-calation processes confirm a remarkably beneficial effect on the rate of charging and discharging process in H-SiB based batteries. Our findings reveal that Li/Na ions on the H-SiB surface (30 0-50 0 K) can be stable and diffuse freely, the signature of the ultra-fast Li ion diffusivity on the substrate. These results altogether suggest that the H-SiB as a flexible electrode could be a promising anode material for LIBs.(c) 2022 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.