Giannis Mpourmpakis, PhD

905 Benedum Hall | 3700 O’Hara Street | Pittsburgh, PA 15261 P: 412-624-7034 F: 412-624-9639

gmpourmp@pitt.edu Bicentennial Alumni Faculty Fellow Associate Professor

Research in CANELA

In the Computer-Aided Nano and Energy Lab (CANELA), we use theory and computation to investigate the physicochemical properties of nanomaterials with potential applications in diverse nanotechnological areas, ranging from energy generation and storage to materials engineering and catalysis. Our laboratory core expertise lies on “ab-initio” electronic-structure theoretical calculations. We develop structure-activity relationships and apply multiscale tools to elucidate complex chemical processes that take place on nanomaterials. Ultimately, we design novel nanostructures with increased, molecular-level precision and tailored multifunctionality.

Research Thrusts

Nanocatalysis: 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.

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 meta-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. NSF-CAREER (2017), ACS-DNI (2016), Pommersheim Award for Excellence in Teaching (2016).

Solution Chemistry Solution Chemistry Solvent Effects Solvent Effects

Au

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Support Effects on Support Effects on Nanoparticles Nanoparticles Chemistry on Chemistry on Nanoparticles Nanoparticles

Metal Metal Nanoparticle Nanoparticle

Support Support

Chemistry on Supports Chemistry on Supports (Metal-Oxides) (Metal-Oxides)