TY - JOUR
T1 - Exploration of two-dimensional molybdenum-borides and potential applications
AU - Jin, Junjie
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2022-09-14
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PY - 2022/7/18
Y1 - 2022/7/18
N2 - The recent discovery of MBenes has generated interest in two-dimensional metal-borides, which are expected to show rich electrochemical properties. Using evolutionary search combined with ab initio calculations, we discover that the MoBx (x = 1, 3, and 4) monolayers, two-dimensional metal-borides, are dynamically, mechanically, and thermally stable. Due to their metallic characters, we investigate the potential of application as anode materials of Li-ion batteries. The MoB and MoB3 monolayers are found to provide excellent properties, combining high Li-specific capacities of 670 and 418 mA h g−1 with low Li diffusion barriers of 0.10 and 0.13 eV, respectively.
AB - The recent discovery of MBenes has generated interest in two-dimensional metal-borides, which are expected to show rich electrochemical properties. Using evolutionary search combined with ab initio calculations, we discover that the MoBx (x = 1, 3, and 4) monolayers, two-dimensional metal-borides, are dynamically, mechanically, and thermally stable. Due to their metallic characters, we investigate the potential of application as anode materials of Li-ion batteries. The MoB and MoB3 monolayers are found to provide excellent properties, combining high Li-specific capacities of 670 and 418 mA h g−1 with low Li diffusion barriers of 0.10 and 0.13 eV, respectively.
UR - http://hdl.handle.net/10754/679805
UR - https://www.nature.com/articles/s41699-022-00319-3
U2 - 10.1038/s41699-022-00319-3
DO - 10.1038/s41699-022-00319-3
M3 - Article
SN - 2397-7132
VL - 6
JO - npj 2D Materials and Applications
JF - npj 2D Materials and Applications
IS - 1
ER -