Our work on CO activation on Ru NPs has just been published in The Journal of the American Chemical Society. By using DFT and a Crystal Overalp based bonding analysis, we provide a molecular understanding for particle-size effect on CO activation. Check it out on JACS website.
The development of more efficient and selective catalysts requires a detailed understanding of how these systems operate at atomic level. In our group we use computational approaches in order to address fundamental problems in catalysis. Our systems of interest include homogenous catalysts in solution, metal oxides, zeolites, metallic surfaces, and oxide-supported metallic nanoparticles. We have interests in the characterization of active sites in zeolites, the conversion of CO2/CO occurring on oxide-supported nanoparticles or the activity of well-defined single site catalysts. Depending on the problem of interest, we use different levels of complexity and different computational techniques, including static and dynamic ab initio calculations, accelerated dynamics and microkinetic modeling.