Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces.

ABSTRACT: Propane dehydrogenation (PDH) is an on-purpose catalytic technology to produce propylene from propane that operates at high temperatures, 773-973 K. Several key industry players have been active in developing new catalysts and processes with improved carbon footprint and economics, where Pt-based catalysts have played a central role. The optimization of these catalytic systems through computational and atomistic simulations requires large-scale models that account for their reactivity and dynamic properties. To address this challenge, we developed a new reactive ReaxFF force field (2023-Pt/C/H) that enables large-scale simulations of PDH reactions catalyzed on Pt surfaces. The optimization of force-field parameters relies on a large training set of density functional theory (DFT) ca

SUBMITTER: Salom-Catala A 

PROVIDER: S-EPMC10895921 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature