Activity Trends in the Propane Dehydrogenation Reaction Catalyzed by MIII Sites on an Amorphous SiO2 Model: A Theoretical Perspective

Abstract One class of particularly active catalysts for the Propane Dehydrogenation (PDH) reaction are well-defined M(III) sites on amorphous SiO 2 . In present work, we focus evaluating catalytic trends PDH four single-sites (Cr, Mo, Ga and In) a realistic model using density functional theory-based calculations energetic span model. We considered pathway spanned by three steps taking place selected M III –O pair model: σ-bond metathesis propane bond to form M-propyl O–H group, β-H transfer step forming M–H propene, H–H coupling producing H regenerating initial M–O bond. With application model, found that calculated activity Cr is comparable ones reported at experimental level, enabling us benchmark methodology used. Furthermore, results suggest both In(III) Mo(III) potential PDH, provided they can be synthesized stable under conditions.