Quantum chemical modelling of some catalytic transition metal systems

摘要

The present thesis investigates chemical reactions on metal surfaces. Some catalytic transition metal systems are analysed by quantum chemical modelling. The thesis includes some papers with topics as follow: A theoretical study of the chemisorption of methane on a Ni (1,0,0) surface; theoretical studies of ReH2; theoretical cluster model studies of bimetallic heterogeneous catalysis: dissociation of hydrogen on a rhenium-doped nickel cluster; RECP calculations for reactions of H2 with Pt, Os, Ir, and Re - a systematic comparison; theoretical study of methane activation by Re, Os, Ir, and Pt; chemisorption of hydrogen and oxygen atoms on a cobalt surface: a quantum chemical cluster study; theoretical cluster model studies of bimetallic heterogeneous catalysis II: dissociation of hydrogen on pure and rhenium-doped Pt (1,0,0) surfaces. 221 refs., 9 figs., 39 tabs.