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

Toyese Oyegoke, Fadimatu Nyako Dabai, Adamu Uzairu, Baba El-Yakubu Jibril


The catalyst coking and production of undesired products during the transformation of propane into propylene has been in a critical challenge in the on-purpose approach of propylene production. The mechanism contributing to this challenge was theoretically investigated through the investigation of cracking reaction routes to understanding how to promote the coking of this catalyst. The study carried out employed the use of a DFT and cluster approach in the search for the kinetic and thermodynamic data of the reaction mechanism involved in the process over Cr2O3. The RDS and feasible route that easily promote the production of small hydrocarbons like ethylene, methane, and many others were identified. The study suggests, Cr-site substitution or co-feeding of oxygen, as a way that aids in preventing deep dehydrogenation in the conversion of propane to propylene. This information will help in improving the Cr2O3 catalyst performance and further improve the production yield.


Catalyst deactivation; olefins; rate-determining step; scission; first principle; coking

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