The transformation of renewable energy sets new fundamental challenges for materials science and catalysis and for their computational modeling. In this presentation I will review two recent examples of applications of atomic scale simulations.The first example will deals with the production of hydrogen from water using sunlight. This extremely challenging process requires the design of semiconducting materials with specific absorption properties. One strategy to design such materials is to start form TiO2 and dope it to enhance the absorption in the visible range. We will compare several dopants, including N and S.The second example will focus on the catalytic transformation of molecules extracted from biomass. We will start from the reactivity of CH and OH activation of small monoalcohols on various transition metal surfaces and we will show that Bronsted-Evans-Polanyi correlations allow the prediction of the reactivity of complex polyalcohol molecules.

Modeling materials and catalytic reactions steps for energy applications: Two examples from DFT calculations

245th National Meeting (2013)

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