This contribution is based on first principles simulations performed as part of Consortium for Computational Physics and Chemistry (CCPC) to support the missions of ChemCatBio Consortium. The central aim is to enable generating guidelines for catalyst discovery that aid the experimentalists to produce transportation fuels and chemicals from biomass. I will discuss  cost effective heterogeneous carbides, oxides, porous types of catalytic systems  and the molecular insights obtained from the surface reactivity towards model bio oxygenates.  Computation of adsorption energetics of bio-oil intermediates, mechanistic understanding of aromatic ring opening reactions and aldol reactions will be presented.<br/>

Reactivity of model oxygenates on heterogeneous catalysts: Insights from first principles Simulations

2019 Spring National Meeting

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