The O–H bond breaking in H2O molecules on metal surfaces covered with pre-adsorbed oxygen atoms is an important topic in heterogeneous catalysis. The adsorption configurations of H2O and relevant dissociation species on clean and O-pre-adsorbed Fe(100) surfaces were investigated by density functional theory (DFT). The preferential sites for H2O, HO, O, and H were investigated on both surfaces. ...

Density-functional embedding allows for combining different levels of theory in one calculation (for a review see [1]). Consider, for example, dissociative adsorption of gas molecules on metal surfaces: the extended metal surfaces can be accurately treated by periodic density functional theory approaches, while charge transfer processes at the adsorption site require more accurate correlated wa...

To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely subsurface oxygen, and structures involving both on-surface and subsurface oxygen, as well as oxidelike structures at the Ag~111! surface have been studied for a wide range of coverages and adsorption sites using density-functional theory. Adsorption on the su...

The dissociative adsorption of N2 on W(110) is studied using classical dynamics on a six-dimensional potential energy surface obtained from density functional theory calculations. Two distinct channels are identified in the dissociation process: a direct one and an indirect one. It is shown that the direct channel is inhibited for low energy molecules (Ei < 400 meV) and low incidence angles. Th...

The accuracy and efficiency of ab initio density functional theory calculations depend critically on the choice of pseudopotential. In this study, the merits of using large-core pseudopotentials for the dissociative chemisorption of oxygen on rhodium are discussed. The results show that these efficient pseudopotentials yield adsorption energies and bond distances of the oxygen atom to rhodium t...

The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the dissociative adsorption of molecules at surfaces – admittedly however, the data base for reactions at surfaces is still somewhat small. In the present paper the powe...

We present a systematic study on the adsorption properties of molecular oxygen on Pt, Ni and PtNi clusters previously deposited on MgO(100) by means of density functional theory calculations. We map the different adsorption sites for a variety of cluster geometries, including icosahedra, decahedra, truncated octahedra and cuboctahedra, in the size range between 25–58 atoms. The average adsorpti...

We use density functional theory to examine structure− activity relationships of small vanadia clusters supported on anatase TiO2(001) and rutile TiO2(110) surfaces. A thermodynamic analysis indicates that the vanadia monomer cluster can be stabilized on the anatase TiO2(001) surface in a catalytically relevant oxygen environment. On the other hand, vanadia clusters tend to aggregate into dimer...

the density and polarization profiles of the dipolar hard ellipsoids confined between hard walls are studied using the density functional theory (dft). the hyper-netted chain (hnc) approximation is used to write excess grand potential of the system with respect to the bulk value. the number density is expanded up to zero and first order in polarization to find the results. for the zero order in...

The density functional theory and the cluster model approach have been applied to study the interaction of the formate species with the copper (100), (110) and (111) surfaces. The short-bridge, long-bridge and cross-bridge sites of the copper surface have been modelled by Cu7 and Cu8 metal clusters after checking the validity of the results against those obtained with much larger clusters. The ...