The effect of electric field on hydrogen storage for B/C/N sheets

Using first-principles calculations, we investigate the adsorption behaviors of H₂ in B/C/N sheets (including BCN, BC₂N, and BC₃N) and discuss the effect of external electric fields on H₂ adsorbed for BCN and BC₂N sheets. For a single H₂ adsorbed on BCN and BC₂N sheets, the adsorption energy increases dramatically with the electric field intensity increasing, and the maximum adsorption energy can reach 0.55 eV in the electric field of F = 0.050 a.u. and one layer H₂ can adsorb on BCN and BC₂N sheets, corresponding to the maximum hydrogen storage capacity of 5.1 wt%. The average adsorption energy calculated larger than that of in the field-free case.