The adsorption site of propene in the small-pore, pure silica zeolite [Si24O48]-ITW-ITQ-12 has been characterized via Rietveld refinement of the crystal structure of propene-loaded ITQ-12 on the basis of synchrotron X-ray and neutron diffraction data taken at 298 K. The structure can be described with a monoclinic unit cell having Cm symmetry and unit cell parameters a = 10.436 angstroms, b = 1...

The alkylaluminum-complexed zirconocene trihydride cation [(SBI)Zr(μ-H)(3)(Al(i)Bu(2))(2)](+), which is obtained by reaction of (SBI)ZrCl(2) with [Ph(3)C][B(C(6)F(5))(4)] and excess HAl(i)Bu(2) in toluene solution, catalyzes the formation of isotactic polypropene when exposed to propene at -30 °C. This cation remains the sole observable species in catalyst systems free of AlMe compounds. In the...

Increased propene production is presently one of the most significant objectives in petroleum chemistry. Especially the one-step conversion of ethene to propene (ETP reaction, 3C₂H₄ →2C₃H₆) is the most desired process. In our efforts, nickel ion-loaded mesoporous silica could turn a new type of ETP reaction into reality. The one-step conversion of ethene was 68% and the propene selectivity was ...

Ab initio density functional simulations have been performed to study the adsorption of propene on partially oxidized silver surfaces and its interaction with surface oxygen. Two different adsorption conformations for propene are studied, with the molecule either intact or forming an Ag-C3H6-O oxymetallacycle (OMC) intermediate. Then, pathways for propene oxide, acrolein and propanone formation...

Propene dissociation channels were characterized by ab initio CCSD(T)/6-311++g(d,p) calculations. Inthis work the detailed mechanism of propene dissociation to C2H4+CH2, C2H2+H+CH3, C2H2+CH4 andC3H3+H2+H have been investigated. According to our calculations, ten fragments can be classified intofive dissociated channels. Our results point out that two mechanisms come into play in the H2 eliminat...

The kind of surface MoOX structures on Al2O3-SiO2 was found to determine propene selectivity in the metathesis of ethylene and 2-butene. Compared to isolated tetrahedral MoOX species, their polymerized octahedral counterparts show significantly lower activity for isomerisation of 2- to 1-butene thus hindering non-selective metathesis of these butenes. In addition, they reveal higher ability to ...

We investigate the role of defects—adatoms, vacancies, and steps—in the bonding and reaction of propene on Au(111) containing atomic oxygen, using density functional theory (DFT) calculations. The adsorption of propene is stronger on a surface containing defects compared to the flat, bulk-terminated surface, with the largest gain in binding (B0.7 eV) on a surface with a 1/9 monolayer (ML) of Au...

The study of methylation of ethene with methanol to propene over MFI zeolites with different heteroatoms has found that an efficient catalyst with weak acidities prevented the side reactions related with the formation of ethene oligomers from occurring, as evidenced by in situ IR spectroscopy, leading to superior propene selectivity in the product distribution.

The structural evolution of Keggin-type heteropolyoxomolybdates (HPOM) during thermal treatment in propene and in propene and oxygen in the temperature range from 300 to 773 K was investigated by in situ X-ray diffraction (XRD) and in situ X-ray absorption spectroscopy (XAS) combined with mass spectrometry. During treatment in propene or hydrogen and at reaction temperatures above 673 K, the in...

Rhodococcus corallinus (formerly Nocardia corallina) B-276, isolated with propene as sole carbon and energy source, is able to oxidize trichloroethene (TCE). Glucose- or propene-grown R. corallinus B-276 cells exhibited no difference in TCE degradation efficiency. TCE degradation was found to be growth-phase-dependent and maximum rates were monitored with stationary-phase cells. K(m) and Vmax v...