Theoretical Chemistry

The group develops new understanding of chemical processes at the gas-surface interface, as well as transport processes in the solid state. The application areas include catalysis, corrosion and superconductivity. We investigate the impact of doping graphene on what ways and how strongly different molecules bind to the surface as well as how this binding affects the material's chemical, electronic and spectroscopic properties. Electro-catalytic water splitting for the electrochemical production of hydrogen peroxide and molecular hydrogen at both binary precious metal alloys and transition metal oxides are examples of our applications in catalysis. In addition, the group describes corrosion of load-bearing alloys under varying chemical conditions. At high temperatures exhaust gases as well as nitrogen act corrosively and often switching between reducing and oxidizing conditions. Such is the case for water itself. Detailed studies of water acting oxidizing agents include formation of oxygen vacancies at the metal / oxide interface, vacancy-, ion-, and electron transport in bulk oxide and oxygen vacancies annihilations, producing molecular hydrogen in transition metal ions decorated hydroxylated oxide / oxide interfaces. We also contribute to investigations on the roles water vapor has on chromium evaporation from stainless steels during oxidation at elevated temperatures. Moreover, we contribute complementary understanding for how electrical conductivity without resistance, so-called superconductivity, emerges from the interplay between chemical and physical properties in the solid state aiming at raising the temperature at which this phenomenon occurs. The group is dedicated to improving the energy efficiencies of chemical processes, to developing strategies to mitigate corrosion and to lossless energy transfer. Our studies are conducted in close cooperation with the relevant application areas and are based on heavy quantum chemical electronic structure calculations mostly employing density functional theory.
On-going projects include:
·        Chemically modified graphene for electrocatalysis and sensor applications
·        Oxidation, hydrolysis, and fates of hydrogen during oxidation of load bearing alloys by water
·        Pathways for absorption and transport of carbon and nitrogen in oxide scales of high temperature alloys
·        Quantum Chemical conceptual understanding of superconductivity - origins and impact of electronic inhomogeneities, protected multi-gaped multi-band normal state, superatom representation, "entropy-entropy" compensation, formulation and validation
·        A Coulomb hole augmented Complete Active Space Self-Consistent Field approach to Ensemble DFT
Professor  Itai Panas
Post doc  Valentina Cantatore
PhD student  Mikaela Lindgren
PhD Student  Vedad Babic

Published: Tue 14 Jul 2015. Modified: Wed 03 May 2017