A comparative reactivity study of 1-alkene fuels from ethylene to 1-heptene has been performed using ignition delay time (IDT) measurements both a high-pressure shock tube and rapid compression machine, at an equivalence ratio 1.0 in ‘air’, pressure 30 atm the temperature range 600–1300 K. At low temperatures (< 950 K), results show that 1-alkenes with longer carbon chains higher fuel reactivit...

The epoxidation of propene without forming a substantial amount byproducts is one the holy grails catalysis. Supported Cu, Ag and Au catalysts are studied for this reaction activity supported metals generally well understood. On contrary, limited information available on influence support epoxide selectivity. with equal amounts hydrogen oxygen was tested over gold nanoparticles deposited onto C...

After five decades of largely serendipitous (albeit formidable) progress, catalyst design in Ziegler-Natta olefin polymerization, i.e., the rational implementation of new active species to target predetermined polyolefin architectures, has ultimately become a realistic ambition, thanks to a much deeper fundamental understanding and major advances in the tools of computational chemistry. In this...

Rhodium atoms for alkane dehydrogenation Nanoparticles of rhodium dispersed on metal oxides are generally poor catalysts because the reactants bind too strongly to metal. Hannagan et al. performed first-principle calculations indicating that single in a copper surface should be stable and selective conversion propane propene hydrogen. Model studies embedded (111) revealed very high selectivity ...

Dipole polarizabilities of fluorinated C2 and C3 hydrocarbons have been studied using Coupled Cluster theory including single, double and non-iterative triple substitutions (CCSD(T)) – in conjunction with three basis sets: Pol, Z3Pol and HyPol. All molecular geometries were optimized at the MP2/aug-ccpVTZ level. We have found only small effects of electron correlation on electric properties in ...

The chemical reaction dynamics of silylidyne (SiH; XP) with acetylene (C2H2; X Rg ) were studied exploiting the crossed molecular beam approach, and compared with previous studies on D1silylidyne with acetylene. The reaction is initiated by a barrierless addition of silylidyne to one or both carbons of acetylene leading to 1-sila-1-propene-1,3-diylidene and/or the cyclic 1-silacyclopropenyl wit...