The use of titania- and iron oxide-supported gold catalysts for the hydrogenation of propyne

Sites for the selective hydrogenation of ethyne to ethene on supported NiO/Au catalysts

“…The adsorption energy of RH molecule (E ad (RH), RH0 C 2 H 2 , C 2 H 4 , H 2 ) on Au 12 was calculated as E ad (RH)0E (Au 12 )+E(RH) −E(Au 12 RH), where E(Au 12 ) is the total energy of an isolate gold cluster, E(RH) is the total energy of isolate hydrocarbon, E(Au 12 RH) is the total energy of the hydrocarbon absorbed on Au 12 . All the total energies included zero-point vibration energies.…”

“…The basis sets as implemented in the Priroda 06 program [22] were used in the calculations (Au {30s29p20d14f}/[8s7p5d2f]; H {6s2p}/[2s1p]; С {10s7p3d}/[3s2p1d]). Au 12 cluster was considered as a model. It has a dynamic structure [23] and co-exists in flat (two-dimensional (2D)) and three-dimensional (3D) structures that allowed us to study the dependence of adsorption properties on the structural features of gold particles.…”

“…The reactor effluents were analyzed with Tcvet-800 gas chromatograph equipped with a flame ionization detector and a 30-m PoropakT capillary column. The ethyne conversion was calculated as 12 were performed within DFT framework using Perdow-Burke-Ernzerhof functional [20]. Relativistic effects of gold were taken into account in scalar-relativistic approach using Dirac-Coloumb-Breit Hamiltonian modified by Dyall [21].…”

“…Composites based on bare gold clusters demonstrate high activity and/or selectivity in hydrogenation of 1,3-butadiene [2], 1-propyne [12], and ethynylbenzene [13] under the mild conditions. Bimetallic goldnickel catalysts also may possess the enhanced catalytic properties in conversion of different hydrocarbons: n-butane [14], allylbenzene [5,7], and 2,4-dichloropfenol [9].…”

Hydrogenation over gold catalysts: The interaction of gold with hydrogen

“…Gold catalyzes various hydrogenation reactions such as the hydrogenation of alkenes (3)(4)(5)(6)(7)(8)(9)(10)(11)(12), alkadiens (13)(14)(15)(16)(17)(18) alkynes (13,(19)(20)(21)(22)(23)(24)(25), , -unsaturated carbonyl compounds and nitro compounds (47)(48)(49)(50)(51)(52)(53). In contrast to traditional hydrogenation catalysts such as platinum, palladium or ruthenium, which require modification, it often shows remarkable selectivities when multiple functional groups are present.…”