Effect of Gold Electronic State on the Catalytic Performance of Nano Gold Catalysts in -Octanol Oxidation.

This study aims to identify the role of the various electronic states of gold in the catalytic behavior of Au/MO/TiO (where MO are FeO or MgO) for the liquid phase oxidation of -octanol, under mild conditions. For this purpose, Au/MO/TiO catalysts were prepared by deposition-precipitation with urea, varying the gold content (0.5 or 4 wt.

Supported Gold Nanoparticles as Catalysts in Peroxidative and Aerobic Oxidation of 1-Phenylethanol under Mild Conditions.

The efficiency of Au/TiO based catalysts in 1-phenylethanol oxidation was investigated. The role of support modifiers (LaO or CeO), influence of gold loading (0.5% or 4%) and redox pretreatment atmosphere, catalyst recyclability, effect of oxidant: -butyl hydroperoxide (TBHP) or O, as well as the optimization of experimental parameters of the reaction conditions in the oxidation of this alcohol were studied and compared with previous studies on 1-octanol oxidation.

Spin and structural features of oxygen dissociation on tetrahedral Ag20 and Ag19Au clusters.

The spin-crossing mechanism of oxygen dissociation on Ag20 and monodoped Ag19Au clusters was investigated via spin-polarized scalar-relativistic DFT calculations using the PBE, TPSSh, M06L, mPBE, BLYP, OLYP, and B3LYP functionals. In particular, the singlet and triplet O-O bond rupture pathways at vertex-edge and facet-edge sites on the tetrahedral clusters were studied. The calculations reveal that for the Ag20O2 and Ag19AuO2 complexes, the spin inversion from the triplet to singlet state occurs during the last step, which involves O-O bond rupture through a singlet transition state (TS).

Formation of H2O2 on Au20 and Au19Pd clusters: understanding the structure effect on the atomic level.

Supported gold nanoparticles are promising catalysts for production of H2O2 from O2 and H2. Size, structure, and palladium doping effects play the key role in activity and selectivity of a gold catalyst. We performed a study of the influence of Au20 and Au19Pd structure features on the main steps of H2O2 formation on the atomic level, using the DFT/PBE approach with relativistic all electron basis set.

Theoretical prediction of S-H bond rupture in methanethiol upon interaction with gold.

Organic thiols are known to react with gold surface to form self-assembled monolayers (SAMs), which can be used to produce materials with highly attractive properties. Although the structure of various SAMs is widely investigated, some aspects of their formation still represent a matter of debate. One of these aspects is the mechanism of S-H bond dissociation in thiols upon interaction with gold.