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