A Cr2CO2 monolayer as a promising cathode for lithium and non-lithium ion batteries: a computational exploration

Abstract

By means of density functional theory (DFT) computations, we investigated the potential of oxygen-terminated Cr₂C (Cr₂CO₂) as a cathode material for lithium and non-lithium ion batteries (LIBs and NLIBs). Our computations revealed that the Cr₂CO₂ exhibits the extraordinary characteristics that the LIB and NLIB electrodes require, including good electronic conductivity, high binding energy, a moderate diffusion barrier and high storage capacity. In particular, the high operating voltage (>2 V) of Cr₂CO₂ endows itself as a promising cathode material for Li, Na and Ca ion batteries.