Supporting information A density functional theory study of ethylene hydrogenation on MgO and -Al2O3 supported carbon-containing Ir4 cluster
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Properties of Ir 4 Clusters in the Gas Phase and on Oxide Substrates THÈSE
Results of a theoretical study on the properties of Ir4 clusters in the gas–phase and on oxide surfaces are presented. The work is based on density functional theory (DFT) within the generalized gradient approximation (GGA) and ultrasoft pseudopotentials. Properties of a small particle such as Ir4 cluster are entirely determined by its geometry. The already known result that the most stable for...
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Reaction mechanisms for the catalytic hydrogenation of CO2 by faujasite-supported Ir4 clusters were studied by periodic DFT calculations. The reaction can proceed through two alternative paths. The thermodynamically favoured path results in the reduction of CO2 to CO, whereas the other, kinetically preferred channel involves CO2 hydrogenation to formic acid under water-free conditions. Both pat...
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It is well known that the addition of Ag into Pd can promote the selectivity of acetylene hydrogenation to ethylene, and early theoretical studies focus on ideal single crystal model catalysts, so it is worth studying relatively realistic catalyst models, such as metal oxide supported PdAg systems. In this work, the reaction mechanisms for acetylene selective hydrogenation on the anatase TiO2(1...
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