Regensburg 2002 – wissenschaftliches Programm

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SYCO: Cluster auf Oberflächen

SYCO 2: Aggregation and Reactions

SYCO 2.8: Vortrag

Donnerstag, 14. März 2002, 17:30–17:45, H 36

Density Functional Study of Supported Model Metal Catalysts: From Atoms to Nanoclusters — •Konstantin Neyman — Institut für Physikalische und Theoretische Chemie, TU München, 85747 Garching

Transition metal species deposited on MgO and α -Al₂O₃ surfaces have been studied theoretically using a parallel density functional code ParaGauss (N. Rösch et al., TU München). Cr, Mo, W, Re, Fe, Ru, Os, Co, Rh, Ir, Ni, Pd, Pt, Cu, Ag and Au particles in the size range from single atoms to nanoparticles (e.g., Pd_n, n ≤ 148) as models of oxide-supported metal catalysts have been investigated. The oxide substrates have been represented by cluster models embedded in elastic polarizable environment describing the effect of surrounding ions. This novel variationally-consistent embedding allows a simultaneous relaxation of the surface site under study (defect, adsorption complex) and its environment. It is crucial for adequate description of many important oxide supports exhibiting strongly relaxed and/or defect-rich surfaces. Results of these systematic studies on geometric and electronic structure, binding and adsorption properties as well as reactivity of metal moieties on oxides will be presented.