Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping

We report, for the first time we believe, a detailed investigation on hydrogen storage efficiency of scandium (Sc) decorated boron carbide (BC 3 ) sheets using spin-polarized density functional theory (DFT). We analyzed the energetics of Sc adsorption and explored the most favorable adsorption sites of Sc on BC 3 sheets with 3.12%, 6.25%, and 12.5% coverage effects. Our investigations revealed that Sc strongly binds on pristine BC 3 sheet, with a minimum binding energy of ∼5 eV, which is robust enough to hinder Sc–Sc metal clustering. Sc, the lightest transition metal, adsorbs a large number of H 2 molecules per atom, resulting in a reasonable storage capacity. With 12.5% Sc-coverage, functionalized BC 3 sheets could attain a H 2 storage capacity of 5.5 wt% with binding energies suitable for a practical H 2 storage medium.