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Chemical Transformations Initiative
Dr. Roger Rousseau Integration Lead, Theory and Computational Modeling Team Basic & Applied Molecular Foundations
Physical Sciences Division

Roger's research work has focused on the application of quantum mechanical methods in simulations of the properties and reactivity of molecules, solids, and surfaces. His current research interests involve the application and development of ab initio molecular dynamics methods to study hetero- and homogenous catalysis reaction mechanisms. In the past few years, he and his colleagues have contributed to theoretical studies of itinerant electrons in metal oxide catalytic materials, which provided novel insights into how these excess charge carriers influence the reactivity of surface adsorbates and supported metal clusters.

He has also contributed to studies of catalysts for C2-oxygenate synthesis from syngas and steam reforming of biomass-derived tars, thermal and electrochemical upgrading of bio-oils to fuel precursors, design of CO2 capture solvent systems for flu-gas cleanup, and the role of anharmonicity on the free energetics of confinement in zeolites and re-activity at solid liquid interfaces. A hallmark of his team is that they develop and test modern simulation techniques on well-defined model systems in direct comparison with concurrent experiments as represented by our activities on the core BES program. These methods are then adapted and deployed on projects relevant to DOE's technology offices where PNNL has active programs in applied catalysis and materials.

Chemical Transformations Initiative

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