Density functional theory calculation of propane cracking mechanism over chromium (III) oxide by cluster approach

The catalyst coking and production of undesired products during the transformation propane into propylene have been critical challenges in on purpose approach production. mechanism contributing to this challenge was theoretically investigated through analysis cracking reaction routes. study carried out employed use a density functional theory cluster order understand reactions that promote search for kinetic thermodynamic data involved process over Cr2O3. ratedetermining step feasible route easily small hydrocarbons like ethylene, methane, many others were identified. suggests Cr-site substitution or co-feeding oxygen can aid preventing deep dehydrogenation conversion propylene. This information will help improving Cr2O3 performance further increase yield.