Oxygen chemisorption on Cu(110): A model for thec(6×2) structure

Oxygen chemisorption on Cu(110): A model for the c(6 x 2) structure.

Oxygen chemisorption on Au nanoparticles

Oxygen molecules do not adsorb on flat gold surfaces at room temperature, but recent experimental results have demonstrated adsorption of oxygen on small, negatively charged gold nanoparticles. Here we report first-principles density functional calculations of oxygen adsorption on neutral and charged Aun nanoparticles. We find that: (i) Oxygen molecules chemisorb on Aun clusters, with typical b...

Chemisorption on a Model Transition Metal

The electronic properties of chemisorbed systems have been the subject of recent studies 1. In order to understand the complex process of chemisorption, it has been necessary and often desirable to deal with simple models. Using Green's functions coupled with the phase shift technique, Einstein and Schrieffer 2 have studied the adsorption of gas atoms on the (100) surface of tight binding sc cr...

Oxygen chemisorption-induced surface phase transitions on Cu(110)

a r t i c l e i n f o From an interplay between variable temperature scanning tunneling microscopy and density–functional theory calculations, the evolution of oxygen chemisorption-induced surface reconstructions of the Cu(110) surface is determined. The surface reconstructions proceed via a sequential pathway with increasing oxygen surface coverage. The (2 × 1) reconstruction occurs first and ...

Chemisorption of Oxygen, Chlorine, Hydrogen, Hydroxide, and Ethylene on Silver Clusters: a Model for the Olefin Epoxidation Reaction *

We have examined various postulated pathways for the catalytic epoxidation of olefins by silver using ab initio quantum mechanical methods to study likely intermediates in this reaction. In particular, we predict preferred binding sites, geometries, vibrational frequencies, and binding energies for 0, O,, Cl, H, OH, and C,H, on a cluster model for Ag aggregates present on supported catalysts. T...