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

摘要

We report, for the first time we believe, a detailed investigation on hydrogen storage efficiency of scandium (Sc) decorated boron carbide (BC3) 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 BC3 sheets with 3.12, 6.25, and 12.5 coverage effects. Our investigations revealed that Sc strongly binds on pristine BC3 sheet, with a minimum binding energy of similar to 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 BC3 sheets could attain a H2 storage capacity of 5.5 wt with binding energies suitable for a practical H-2 storage medium.