Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces.

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.

Bringing Selectivity in H/D Exchange Reactions Catalyzed by Metal Nanoparticles through Modulation of the Metal and the Ligand Shell.

Ru and Rh nanoparticles catalyze the selective H/D exchange in phosphines using D as the deuterium source. The position of the deuterium incorporation is determined by the structure of the P-based substrates, while activity depends on the nature of the metal, the properties of the stabilizing agents, and the type of the substituent on phosphorus. The appropriate catalyst can thus be selected either for the exclusive H/D exchange in aromatic rings or also for alkyl substituents.

A Bridging bis-Allyl Titanium Complex: Mechanistic Insights into the Electronic Structure and Reactivity.

Treatment of the dinuclear compound [{Ti(η-CMe)Cl}(μ-O)] with allylmagnesium chloride provides the formation of the allyltitanium(III) derivative [{Ti(η-CMe)(μ-CH)}(μ-O)] (), structurally identified by single-crystal X-ray analysis. Density functional theory (DFT) calculations confirm that the electronic structure of is a singlet state, and the molecular orbital analysis, along with the short Ti-Ti distance, reveal the presence of a metal-metal single bond between the two Ti(III) centers. Complex reacts rapidly with organic azides, RN (R = Ph, SiMe), to yield the allyl μ-imido derivatives [{Ti(η-CMe)(CHCH═CH)}(μ-NR)(μ-O)] [R = Ph(), SiMe()] along with molecular nitrogen release.