title: Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts.
abstract: We apply quantum chemical methods to the study of active site structures and reaction mechanisms in mesoporous silica and metal oxide catalysts. Our approach is based on the use of both molecular cluster and embedded cluster (QM/MM) techniques, where the active site and molecular complex are described using density functional theory (DFT) and the embedding matrix simulated by shell model potentials. We consider three case studies: alkene epoxidation over the microporous TS-1 catalyst; methanol synthesis on ZnO and Cu/ZnO and C-H bond activation over Li-doped MgO.
authors.affiliation: Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, UK. richard@ri.ac.uk
authors.forename: C R A
authors.initials: CR
authors.lastname: Catlow
authors.forename: S A
authors.initials: SA
authors.lastname: French
authors.forename: A A
authors.initials: AA
authors.lastname: Sokol
authors.forename: J M
authors.initials: JM
authors.lastname: Thomas
mesh_terms: D002244:Carbon / Q000737:chemistry*; D002384:Catalysis; D003460:Crystallization / Q000379:methods*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008670:Metals / Q000737:chemistry*; D000432:Methanol / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D010084:Oxidation-Reduction; D013329:Structure-Activity Relationship
chemical_list: D008670:Metals; D002244:Carbon; D006859:Hydrogen; D000432:Methanol