We have prepared and structurally characterized a new class of Fe(II) PNP pincer hydride complexes [Fe(PNP-iPr)(H)(CO)(L)] n (L = Br-, CH3CN, pyridine, PMe3, SCN-, CO, BH4-; n = 0, +1) based on the 2,6-diaminopyridine scaffold where the PiPr2 moieties of the PNP ligand are connected to the pyridine ring via NH and/or NMe spacers. Complexes [Fe(PNP-iPr)(H)(CO)(L)] n with labile ligands (L = Br-,...

Replacement of precious noble metal catalysts with low-cost, non-noble heterogeneous catalysts for chemoselective reduction and reductive coupling of nitro compounds holds tremendous promise for the clean synthesis of nitrogen-containing chemicals. We report a robust cobalt-nitrogen/carbon (Co-N x /C-800-AT) catalyst for the reduction and reductive coupling of nitro compounds into amines and th...

Synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and Reverse Monte Carlo simulations is used to determine the atomic-scale structure of Ru nanoparticle catalysts for the Fischer-Tropsch reaction. The rate of CO hydrogenation strongly correlates with the abundance of surface atoms with coordination numbers of 10 and 11. DFT calculations confirm that CO dissocia...

Iron-based catalysts are the most suitable candidates for converting CO2 or CO2-rich syngas to hydrocarbons. However, several issues about mechanism of hydrogenation still unclear. In this work, we investigated performance an iron-based catalyst with H2/CO2, H2/CO/N2 and H2/CO/13CO2/N2 gas mixtures at same process conditions (T = 270°C, P 175 psi SV 3 NL/h/gcat). The rate was much lower than th...

To investigate the kinetics of methanol synthesis from a mixture CO2/CO/H2, computational fluid dynamics model has been developed, incorporating two distinct kinetic models, one which includes CO hydrogenation and does not.

The reaction of three types of carbon nanofibers (CNFs; platelet: CNF-P, tubular: CNF-T, herringbone: CNF-H) with [Ru3(CO)12] in toluene heated at reflux provided the corresponding CNF-supported ruthenium nanoparticles, Ru/CNFs (Ru content = 1.1-3.8 wt %). TEM studies of these Ru/CNFs revealed that size-controlled Ru nanoparticles (2-4 nm) exist on the CNFs, and that their location was dependen...

2.5. Stabilization of IL Emulsions by Nanoparticles 2623 3. Hydrogenations in ILs 2623 3.1. Hydrogenation on IL-Stabilized Nanoparticles 2623 3.1.1. Hydrogenation of 1,3-Butadiene 2623 3.1.2. Hydrogenation of Alkenes and Arenes 2624 3.1.3. Hydrogenation of Ketones 2624 3.2. Homogeneous Catalytic Hydrogenation in ILs 2624 3.3. Hydrogenation of Functionalized ILs 2625 3.3.1. Selective Hydrogenati...

Metal-organic frameworks (MOFs) derived Co-based catalysts have received extensive attention in the chemoselective hydrogenation of nitroarenes, while they usually require a lot solvent during synthesis and identification active species. This study explores solid-phase strategy to obtain MOF precursors without using any solvent, which is then foamed pyrolyzed synthesize Co@NC-X catalyst. It was...

Introduction Recently, computational chemistry made great impacts on the catalyst design and development. However, the computational chemistry is mainly employed to clarify the atomistic mechanism of the well-known catalytic reactions and to obtain the electronic information on the catalysts of which property and reactivity are well known experimentally. We suggested that such traditional compu...