The significant structural effects of supported Ni catalysts from nanoparticles to single atoms on CO 2 hydrogenation were summarized.

Enantioselective hydrogenation of tiglic acid effected by diastereomers of the general formula [(μ-H)2Ru3(μ3-S)(CO)7(μ-P-P*)] (P-P* = chiral Walphos diphosphine ligand) strongly supports catalysis by intact Ru3 clusters. A catalytic mechanism involving Ru3 clusters has been established by DFT calculations.

The Ru(II) atom in the title compound, [RuCl(2)(C(31)H(29)N(2)P)(CO)(2)]·CH(2)Cl(2), exhibits a distorted octahedral coordination environment. The bond angles of the cis substituents at the Ru(II) atom range from 82.72 (9) to 97.20 (3)°. This mol-ecule is of inter-est in the field of catalytic transfer hydrogenation.

A series of Co/x%Nb2O5/Al2O3 catalysts were prepared by anchoring niobia on an Al2O3 support at different niobia concentrations. Characterization of the structure and nature of surface active sites was attempted in order to correlate the CO hydrogenation activity of these systems with those of the Co/Al2O3 and Co/Nb2O5 catalysts. The effect of the reduction temperature on the CO hydrogenation a...

The sequential addition of H atoms to CO adsorbed on a siliceous edingtonite surface is studied with an embedded cluster approach, using density functional theory for the quantum mechanical (QM) cluster and a molecular force field for the molecular mechanical (MM) cluster. With this setup, calculated QM/MM adsorption energies are in agreement with previous calculations employing periodic bounda...