학술논문
H2 O2 decomposition on X12 Y12 (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study
Document Type
Original Paper
Author
Source
Reaction Kinetics, Mechanisms and Catalysis. :1-11
Subject
Language
English
ISSN
1878-5190
1878-5204
1878-5204
Abstract
The decomposition mechanism of H2 O2 on X12 Y12 (X = B, Al, Ga and Y = N, P) nanocages is studied by density functional theory (DFT) calculations. Generally, the decomposition of H2 O2 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 H2 O production. H2 O2 is likely to dissociate on the Al12 N12 via the direct dehydrogenation pathway, as the energy barrier of the rate-determining step is only 0.73 eV.