Impact of Mo and W on CrXO3 (X = Cr, Mo, W) Catalytic Performance in a Propane Non-oxidative Dehydrogenation Process

Abstract

The impact of molybdenum (Mo) and tungsten (W) on improving the catalytic characteristics of the chromium-based catalyst, Cr 2 O 3 , was explored in this study. The use of semi-empirical and density functional theory computational methods was deployed to understand the impact of the substitution of the chromium (Cr) with Mo and W on the catalyst, CrXO 3 (where X = Cr, Mo, W) in the production of propylene from propane. Findings from the investigation confirmed that the surface modified with Mo showed better potential for improving the catalyst selectivity, retarding propylene dehydrogenation, cracking, and coking path than W, which offered a lower selectivity. The use of Mo was found to have better facilitated the propylene production due to its lower affinity for coke and cracking promoting adsorbates accounted for its sites, including easier desorption of propylene and higher barrier of deep dehydrogenation for preventing the production of undesired products, unlike the use of W. This study, therefore, recommends the use of Mo for the improvement of the catalyst that could result in better propylene yield, which could aid in meeting its rising market demand.