DFT studies on the reaction mechanism for the selective oxidative dehydrogenation of light alkanes by BN catalysts
Anlin Li, Dongxu Tian, Zhibing Zhao
Abstract
The oxidative dehydrogenation (ODH) reaction mechanism of ethane and propane catalyzed by two kinds of oxygen-species-terminated BN materials, namely BN nanotubes and h-BN, was studied by the B3LYP-D3 functional with the 6-31G(d,p) basis set.
Topics & Concepts
DehydrogenationChemistryCatalysisPropaneOxidative phosphorylationMechanism (biology)Reaction mechanismPhotochemistryDensity functional theoryOxygenOrganic chemistryComputational chemistryBiochemistryEpistemologyPhilosophyCatalysis and Oxidation ReactionsCatalytic Processes in Materials ScienceZeolite Catalysis and Synthesis