Catalysis becomes extremely complex at nanoscale. The goal of this work is to understand the catalytic behavior of metal-oxide supported nanoparticles under realistic experimental conditions. We elucidate the bonding characteristics of adsorbates on nanoparticles and develop relationships predicting their binding energy versus the nanoparticle structural characteristics. Additionally, we investigate the catalytic mechanisms on both metals and metal oxide supports by taking into account complex physical phenomena (support effects and reconstruction) occurring on the catalyst. Finally, we propose novel nanocatalysts with optimal catalytic activity under experimental conditions. Applications include enviromental catalysis and mitigation of greenhouse gases concentration.

Biomass Conversion

Dehydration reactions are the most important reactions for converting biomass to fuels and chemicals. A fundamental understanding of the dehydration mechanisms can help us elucidate and eventually control the selective dehydration of complicated biomass molecules, such as polyols, to value-added chemicals. In this work, we investigate the dehydration of simple alcohols on various metal-oxides in the presence of water. We develop dehydration relationships as a function of the metal-oxide acidity and the alcohols properties, aiming to predict the dehydration behavior of polyols on different oxides.

Nanoparticle Growth

The nanoparticle properties are directly related to their structural characteristics. Even though nanoparticles of different sizes and morphologies can be synthesized in the lab, their growth mechanisms are completely unknown. Here, we investigate the colloidal nanoparticle growth in the presence of solvents and capping agents. We provide insights into the nanoparticle growth mechanisms and propose design guidelines to control nanoparticle characteristics (size, shape, dispersity) during synthesis.

Hydrogen Storage (prior research area)

We provide a firm understanding on how the structural (curvature and chirality) and electronic (point charges) characteristics of SiC, BN and alkali doped C nanotubes affect the physisorption energy of molecular hydrogen. Based on this, we design novel synthetic pathways to increase hydrogen storage in nanomaterials.