Insight from the study of acidity and reactivity of Cr2O3 catalyst in propane dehydrogenation: a computational approach

T. Oyegoke, F.N Dabai, A. Uzairu, B.Y. Jibril
2019 Bayero Journal of Pure and Applied Sciences  
+234 propane dehydrogenation over Ga 2 O identified H abstraction by O(2) site as a low energy barrier step. DFT calculations conducted by Ming et al. (2012) showed that introduction of Sn into platinum catalyst lowers the energy barrier for propylene desorption and simultaneously increases the activation energy for propylene dehydrogenation, which has a positive effect on the selectivity of propylene production. Lauri and Karolina (2013) also made similar deductions for the use of Pt which
more » ... lts in low coking while weakening the binding of propylene. Timothy (2015) confirmed that PtGa alloy has superior catalytic properties than SnGa alloy, and similar properties to those deduced for Pt-Sn alloy (as reported by Lauri ABSTRACT By converting low-value commodity fuels into high chemical and other intermediates, the dehydrogenation of light paraffin (such as ethane and propane) into olefins, can add significant value to the refining processes that generate propane. In this study, the parameterised method 3 (PM3) approximation of semi theory was employed to study the acidity and reactivity of chromium (III) oxide catalyst the dehydrogenation of propane into propylene. Ammonia and pyridine were used computationally as molecular probes for the evaluation of the Lewis acidity of the catalyst sites. The propane adsorption and dissociation activation energies were also evalua study showed that the chromium sites are highly acidic and reactive compared to the oxygen sites. In particular, the study showed that the chromium site is the main active site in the promotion of propane dehydrogenation into propylene, over chrom
doi:10.4314/bajopas.v11i1.29s fatcat:swtmaw2ldzb4bdsiwze2mc4czy