Dissociation of H2 on Mg-coated B12C6N6
Ma Li, Jin Xue-Ling, Yang Hui-Hui, Wang Xiao-Xia, Du Ning, Chen Hong-Shan †
       

(color online) Dissociation process of H2 molecule starting from the molecular adsorption configuration (b)&Mg1–H2. The energies are given to be relative to the energy of B12C6N6 and free H2, and n represents the number of IRC steps. The molecular orbital dominated by the orbitals of hydrogen in TS1 is also presented.