The beneficial effect of hydrogen on CO oxidation over Au catalysts. A computational study.

Density functional theory calculations have been carried out to explore the effect of hydrogen on the oxidation of CO in relation to the preferential oxidation of CO in the presence of excess hydrogen (PROX). A range of gold surfaces have been selected including the (100), stepped (310) surfaces and diatomic rows on the (100) surface. These diatomic rows on Au(100) are very efficient in H-H bond scission.

Chemistry of O- and H-containing species on the (001) surface of anatase TiO2: a DFT study.

The chemistry of oxygen, hydrogen, water, and other species containing both oxygen and hydrogen atoms on the anatase TiO(2) (001) surface is investigated by DFT. The adsorption energy of atoms and radicals depends appreciably on the position and mode of adsorption, and on the coverage. Molecular hydrogen and oxygen interact weakly with the clean surface.

Interaction and reaction of coadsorbed NO and CO on a Rh(100) single crystal surface.

In order to assess the possibility to follow surface reactions in a quantitative way by vibrational spectroscopy, a combination of temperature programmed reaction spectroscopy (TPRS) and reflection absorption infrared spectroscopy (RAIRS) has been used to study the decomposition of NO and the reaction between NO and CO on Rh(100). NO adsorbs in two configurations: in an almost parallel position at coverages below 0.18 ML and, in addition, in an upright position, probably on a bridge site, at all coverages.

Interactions between co-adsorbed CO and H on a Rh(100) single crystal surface.

Co-adsorption of CO and H(2) on a Rh(100) single crystal surface has been studied by a combination of temperature programmed desorption (TPD), reflection absorption infrared spectroscopy (RAIRS), low energy electron diffraction (LEED), and density functional theory (DFT) calculations. Exposure of CO to a hydrogen precovered surfaces at 150 K results in some displacement of adsorbed hydrogen and a layer with 0.67 ML H and 0.

Chemistry of ethylene glycol on a Rh(100) single-crystal surface.

The adsorption and decomposition of ethylene glycol on Rh(100) have been studied with temperature-programmed reaction spectroscopy and reflection absorption infrared spectroscopy. Ethylene glycol adsorbs onto the surface via the hydroxyl groups. At 150 K, both hydroxyl bonds are broken, forming an ethylenedioxy intermediate.