Ab initio investigation of hydrogenation of (BN)12

Ab initio molecular orbital theory was used to examine the hydrogenation of a B₁₂N₁₂ molecule. The 1,2 addition of the 4,6 bond is an energetically favorable adsorption site in one-hydrogen-molecule adsorption. We found that the averaged bind energy of hydrogen molecule is maximized in B₁₂N₁₂H₁₂. The largest energy gaps of B₁₂N₁₂H₁₂ and B₁₂N₁₂H₂₄ suggest they have special stability. Moreover, calculation of the Gibbs free energy of the B₁₂N₁₂ + 12H₂ → B₁₂N₁₂H₂₄ reaction showed that this reaction becomes endothermic above 320 K.