Orientational anisotropy in oxygen dissociation on Rh„110..

Two-directional N2 desorption in thermal dissociation of N2O on Rh„110..., Ir„110..., and Pd„110... at low temperatures

Sound velocity and elasticity of tetragonal lysozyme crystals by Brillouin spectroscopy.

Quasilongitudinal sound velocities and the second-order elastic moduli of tetragonal hen egg-white lysozyme crystals were determined as a function of relative humidity (RH) by Brillouin scattering. In hydrated crystals the measured sound velocities in the [110] plane vary between 2.12 +/- 0.03 km/s along the [001] direction and 2.31 +/- 0.08 km/s along the [110] direction. Dehydration from 98% ...

DFT–LDA study of NO adsorption on Rh(110) surface

We examine the interaction between NO and the Rh(110) surface using ab initio DFT–LDA pseudo-potential plane-wave total energy calculations. Four different adsorption sites for perpendicular NO are considered. The short-bridge site with linear NO is found to be the optimal adsorption configuration. It is also possible for NO to bond parallel to the surface, and this may be the precursor to NO d...

Oxygen vacancies as active sites for water dissociation on rutile TiO(2)(110).

Through an interplay between scanning tunneling microscopy experiments and density functional theory calculations, we determine unambiguously the active surface site responsible for the dissociation of water molecules adsorbed on rutile TiO(2)(110). Oxygen vacancies in the surface layer are shown to dissociate H(2)O through the transfer of one proton to a nearby oxygen atom, forming two hydroxy...

Trends in water-promoted oxygen dissociation on the transition metal surfaces from first principles.

Dissociation of O2 into atomic oxygen is a significant route for O2 activation in metal-catalyzed oxidation reactions. In this study, we systematically investigated the mechanisms of O2 dissociation and the promoting role of water on nine transition metal (Co, Rh, Ir, Ni, Pd, Pt, Cu, Ag, and Au) surfaces. It was found that on clean metal surfaces, the dissociation of O2 was most favorable on Co...