MC₂ (M = Y, Zr, Nb, and Mo) monolayers containing C₂ dimers: prediction of anode materials for high-performance sodium ion batteries.

ABSTRACT: Seeking novel high performance anode materials for sodium ion batteries (SIBs) is an attractive theme in developing energy storage devices. In this work, by means of density functional theory computations, we predicted a family of MC₂ (M = Y, Zr, Nb, and Mo) monolayers containing C₂ dimers to be promising anode materials for SIBs. The stability, electronic structure, and adsorption/diffusion/storage behavior of sodium atoms in MC₂ (M = Y, Zr, Nb, and Mo) monolayers were explored. Our computations revealed that Na adsorbed MC₂ (M = Y, Zr, Nb, and Mo) monolayers show metallic characteristics that give rise to excellent electrical conductivity and Na mobility with low activation energies for diffusion (0.21, 0.04, 0.20, and 0.22 eV, respectively) in

SUBMITTER: Xu Z 

PROVIDER: S-EPMC9418428 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature