S- and Cl-functionalized Nb₂C MXenes as novel anode materials for sodium-ion batteries: a first-principles study

Abstract

MXenes are attracting much attention as electrode materials due to their excellent energy storage properties and electrochemical properties. More interestingly, the energy storage capacities of MXenes were found to strongly...

Theoretical investigation of Janus Ti2BST (T = O, Se) monolayers as anode materials for Na/K-ion batteries

“…The diffusion barriers of Na/K on the S surface of Ti 2 BSO are 0.107/0.039 eV, and the diffusion barriers of Na/K on the Se surface of Ti 2 BSSe are 0.111/0.063 eV. The diffusion barriers of Na/K on Ti 2 BST are lower in comparison to other 2D anode materials, for example, Nb 2 CS 2 (0.163 eV for Na), 41 BC 2 N monolayer (0.40/0.22 eV for Na/K), 42 and Ti 2 BN 2 (0.34/0.37 eV for Na/K). 43 Furthermore, the diffusion constant ( D ) of Na/K on the Ti 2 BST was calculated as follows:where d , ν , k B , T , and E barrier represent the migration distance, vibrational frequency (10 13 Hz), Boltzmann constant, temperature, and diffusion barrier, respectively.…”