H2O2 decomposition on X12Y12 (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study

The decomposition mechanism of H₂O₂ on X₁₂Y₁₂ (X = B, Al, Ga and Y = N, P) nanocages is studied by density functional theory (DFT) calculations. Generally, the decomposition of H₂O₂ proceeds through a direct dehydrogenation pathway. *H + *OH + *O is identified as the most thermodynamically stable intermediate. The unfavorable nature of peroxide bond scission directly pathway is attributed to the high energy barrier of *H separation from *OH + *O + *H, which favors the H₂O production. H₂O₂ is likely to dissociate on the Al₁₂N₁₂ via the direct dehydrogenation pathway, as the energy barrier of the rate-determining step is only 0.73 eV.