Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster

► H adsorption on the B12P12 is energetically more favorable than that on B12N12 or BNNTs. ► Calculating the change of enthalpy and Gibbs free energy of an H adsorption on the B12P12 nanocluster. ► The HOMO/LUMO gap of B12P12 is dramatically reduced to one-half its initial value upon H adsorption on its B atom.