In this talk, we will review some recent work in our group focusing on first principles analyses of the production of hydrogen from the decomposition of oxygenated hydrocarbons on heterogeneous catalytic surfaces.  We will focus, in particular, on the development of accelerated DFT-based strategies to map the complex reaction networks associated with biomass decomposition at metal and oxide-metal interfaces, and we will show how these strategies can produce semi-quantitative predictions of activity and selectivity trends in hydrogen production on these surfaces.  If time permits, we will also discuss the development of reactivity trends for the water-gas shift reaction at metal-oxide interfaces and will describe how bifunctional properties of these interfaces may promote this important chemistry.

First principles analysis of metal and oxide-metal interfacial catalysis for hydrogen production

247th National Meeting (2014)

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