Quantum chemical modeling and simulation of transition metal oxide catalysis

Metal oxide catalysts are extensively used in chemical industries for alcohol and olefin oxidation and alternate fuel production methods. Better catalysts have reduced the consumption of energy and raw materials and are of increasing importance for the production of chemicals and reduction of environmental wastage. Design of more efficient catalysts is possible only by understanding the surface mechanisms involved in a catalytic reaction. Until recently, expensive experimental methods were the only means of designing catalysts. But recent developments in the theories and computational facilities have made catalyst design through computational quantum chemistry feasible and reliable.; This work uses ab initio and density functional theory methods to study the various oxide surfaces including molybdenum oxide, vanadium oxide and vanadium oxide supported on zirconium oxide. The surface design is followed by the analyses of reaction mechanisms, energetics and kinetics of methanol oxidation reaction. The objective of this dissertation is to computationally analyze the reactivities of the oxide surfaces and to determine the selectivity of different surfaces towards different products. By comparing theoretical predictions with experimental information, this study also demonstrates the successful modeling of supported oxide surface structures and their reactivity towards methanol partial oxidation.