CHBE 565 Seminar, Prof. John Keith, University of Pittsburgh, "In Silico Searches for (In)efficient Electrocatalysts through Chemical and Material Compound Space"

Date Thu, 01/18/2018

116 Roger Adams Laboratory

Time 2:00 pm

Chemical and Biomolecular Engineering and International Paper Co.

Event Type Lecture

This talk will provide an overview of our group’s work using computational chemistry modeling to elucidate atomic scale reaction mechanisms of catalytic reactions. I will introduce our toolkit of methods for studying (electro)chemical reactions in solvating environments and computationally modeling nanostructures. I will then present how these methods can be used for predictive insights into chemical and material design. The talk will then highlight our progress in modeling 1) the complex Morita-Baylis-Hillman reaction, 2) amorphous TiO2 materials as anticorrosion coatings, 3) biomimetic CO2 reduction mechanisms.