Direct non-oxidative propane dehydrogenation (PDH) has received increasing attention as a more efficient and sustainable route to produce propylene. This reaction has shown promising reactivity on Pt-based catalysts experimentally and has been studied on various Pt surface models theoretically. Herein, we use density functional theory to study PDH on different Pt facets, focusing on facets that assemble active sites on Pt nanoparticles, including flat surfaces (100), (111) and stepped surfaces (211), (511). Reactivity and selectivity towards propylene and coke-formation precursor are the main criteria of assessment, can be obtained from microkinetic modeling simulation at various conditions and temperatures. Preliminary results suggest that stepped surfaces are less reactive but more selective towards propylene than flat surfaces. This study establishes the groundwork for the investigation of PDH mechanism over Al<sub>2</sub>O<sub>3</sub>-decorated Pt nanoparticles, speculating a positive effect alumina deposition has on selectivity towards propylene.

DFT study of non-oxidative propane dehydrogenation on Pt surfaces: Identifying active facets for Pt nanoparticles

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