The oxirene is an unsaturated heterocyclic molecule with one oxygen atom and two carbon atoms. Its hydrogenation has been performed on two catalytic site based on molybdenum disulfide (MoS2) and tungsten disulfide (WS2) of MoS3H3 and WS3H3 type, respectively. The calculations were carried out using the SCF and MP2 methods and B3LYP functional calculations. The results obtained showed that the h...

TPR of Crotonaldehyde and its Hydrogenation Products Figure S1 shows TPR data acquired after adsorption of ~ 1 ML H(a) on progressively increasing amounts of crotonaldehyde (0.3 ML, 0.6 ML, 1 ML in A-C respectively). It is clear that in every case there was a substantial and approximately constant production of crotyl alcohol, with increasing yields of butyraldehyde and, especially, butanol as ...

The results of hydrogenation of single walled carbon nanotubes (SWCNTs)-SnO2 composite thin film is reported here. SWCNTs mixed with SnO2 by weight are made into pellet without any binder. Then, the pellet is evaporated by electron beam on glass substrates at room temperature in hydrogen atmosphere. The amount of hydrogen incorporated in the SWCNTs-SnO2 composite is found to be 2.4 wt.%. In add...

Heterogeneous catalysis is commonly governed by surface active sites. Yet, areas just below the surface can also influence catalytic activity, for instance, when fragmentation products of catalytic feeds penetrate into catalysts. In particular, H absorbed below the surface is required for certain hydrogenation reactions on metals. Herein, we show that a sufficient concentration of subsurface hy...

Recently, it has been demonstrated that intermetallic compounds composed of Pd and Ga or Co and Al provide excellent selectivity for the hydrogenation of acetylene to ethylene. Motivated by experimental works on GaPd catalysts, we have performed a detailed ab initio study of acetylene hydrogenation by the pseudo 5-fold (120) surface of the isostructural and isoelectronic AlPd compound crystalli...

Catalytic hydrogenation of carboxylic acid esters is essential for the green production of pharmaceuticals, fragrances, and fine chemicals. Herein, we report the efficient hydrogenation of esters with manganese catalysts based on simple bidentate aminophosphine ligands. Monoligated Mn PN complexes are particularly active for the conversion of esters into the corresponding alcohols at Mn concent...

The continuous innovation in hydrogenation technology is testimony to its growing importance in the manufacture of specialty and fine chemicals. New developments in equipment, process intensification and catalysis represent major themes that have undergone recent advances. Developments in chiral catalysis, methods to support and fix homogeneous catalysts, novel reactor and mixing technology, hi...

Highly enantioselective hydrogenation of various N-Boc-indoles proceeded successfully in the presence of the ruthenium complex generated from an appropriate ruthenium precursor and a trans-chelate chiral bisphosphine PhTRAP. Various 2- or 3-substituted indoles were converted into chiral indolines with high enantiomeric excesses (up to 95% ee). The PhTRAP-ruthenium catalyst was able to promote t...

Rhodium porphyrin catalyzed hydrogenation of the aliphatic carbon-carbon σ-bond of [2.2]paracyclophane with water has been examined with a variety of tetraarylporphyrins and axial ligands. Mechanistic investigations show that RhIII(ttp)H, which can be derived from the reaction of [RhII(ttp)]2 with water without a sacrificial reductant, plays an important role in promoting bimetallic reductive e...