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Nilay Inoglu — 2008-09 Fellow

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Managing CO2 emission is one of the leading issues for coming decades to mitigate the greenhouse effect caused by a substantial rise in CO2 concentration in the atmosphere. Hydrogenation of CO2 into energy rich molecules is considered as one of the promising methods serving for this purpose. To reduce the CO2 emissions, the development of new technologies for utilizing, fixing and recycling of CO2 are required. Methanol synthesis from CO2 over Cu catalysts is the most promising process due to the fact that methanol is one of the key materials used for producing various chemicals.

The efficiency of conversion of CO2 into methanol is limited by the need to activate CO2 at high pressures and temperatures due to the high stability of gas phase CO2. This gives rise to the need to investigate a new CO2 activation mechanism such that gas phase CO2 would adsorb on Cu and react with adsorbed hydrogen to produce energy-rich molecules. Hydrogen atoms are not nucleophilic enough to react with the CO2 from the gas phase. In contrast, CO3 species are frequently observed on metal surfaces which suggests that reactions between nucleophilic surface oxygen atoms and CO2 could readily occur to activate CO2.

The aim of this work is to utilize quantum chemical computational methods (Density Functional Theory) to study the activation CO2 by the formation of surface CO3 species and the subsequent hydrogenation steps. The stability of CO3 complex will be examined by tuning the surface structure, composition and coverage on both low and high Miller index facets of Cu under reactive environmental conditions using the concept of atomistic thermodynamics. Transition state theory will be used to obtain kinetic data about the reactions for the formation of CO3 complex and the hydrogenation steps.