The catalytic production of chemicals from biomass is a field of growing importance in the quest to identify renewable sources of fuels and fine chemicals.  Within this broad class of catalytic processes, a particular reaction of interest in our program is the reforming of biomass intermediates to produce hydrogen.  This general class of reactions is highly challenging to treat from a first principles perspective, as the number and complexity of elementary reactions is very large.  In this talk, we present several strategies that combine Bond Order Conservation-related techniques with explicit Density Functional Theory calculations to rapidly estimate the thermodynamics and kinetics of polyol and alcohol decomposition on close-packed transition metal surfaces, and we discuss the mechanistic implications of these results.  If time permits, we will also comment on how similar techniques may be applied to selective molecular hydrogenation reactions.

First principles studies of biomass decomposition and hydrogenation on transition metals

243rd National Meeting (2012)

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