DFT Studies of S-Modified Au-Supported Pd with Hydroxyl Group

Preparation and characterization of silica supported Au-Pd model catalysts.

Au-Pd bimetallic model catalysts were synthesized as alloy clusters on SiO2 ultrathin films under ultrahigh vacuum (UHV) conditions. The surface composition and morphology were characterized with low energy ion scattering spectroscopy (LEIS), infrared reflection absorption spectroscopy (IRAS), and temperature programmed desorption (TPD). Relative to the bulk, the surface of the clusters is enri...

Nitrogen functionalized carbon nanostructures supported Pd and Au-Pd NPs as catalyst for alcohols oxidation

Two different carbon nanotubes (CNTs) PR24-PS and Baytubes were functionalized by oxidation with nitric acid and further amination with gaseous NH3. Thus Au and Au-Pd nanoparticles were prepared by PVA/NaBH4 system and anchored on the surface of pristine CNTs and NCNTs (Nitrogen functionalized carbon nanotubes). TEM analysis revealed that the introduction of nitrogen functionalities improves th...

Pd and Pd-Au nanocatalysts supported on exfoliated graphite for high throughput dehalogenation by nanocomposite membranes

Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications

Hydrogen interaction with bimetallic Au(Pd) and Au(Rh) systems are studied with the density functional theory (DFT)-based periodic approach. Several bimetallic configurations with varying concentrations of Pd and Rh atoms in the under layer of a gold surface(111) were considered. The reactivity of the doped Au(111) toward hydrogen adsorption and absorption was related to the property modificati...

Interaction of Isophorone with Pd(111): A Combination of IRAS, NEXAFS and DFT Studies

Atomistic level understanding of interaction of α,β-unsaturated carbonyls with late transition metals is a key prerequisite for rational design of new catalytic materials with the desired selectivity toward C=C or C=O bond hydrogenation. The interaction of this class of compounds with transition metals was investigated on α,β-unsaturated ketone isophorone on Pd(111) as a prototypical system. In...