Journal
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
Volume 363, Issue 1829, Pages 913-936Publisher
ROYAL SOC
DOI: 10.1098/rsta.2004.1529
Keywords
partial oxidation; methanol synthesis; C-H bond activation; quantum chemistry; density functional theory; embedding
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Funding
- Engineering and Physical Sciences Research Council [EP/D504872/1] Funding Source: researchfish
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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.
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