Please contact the department for the zoom information.
15 years ago at Princeton I began working on the design of materials for sustainable energy technologies, using quantum-based simulation techniques developed in my group, as well as those of others. 15 years on, I view sustainable electricity generation as largely solved (though storage requires further innovation) and have turned my attention, especially in the past five years or so, to sustainable fuel and chemical production, with a particular emphasis on carbon dioxide utilization and negative emissions technologies. We work to understand and then design electro-, photo-, and thermochemical catalysis enabled by optimal materials and either renewable electricity or sunlight. I will introduce our embedded correlated wavefunction (ECW) theory, which overcomes failures of conventional quantum simulation methods (density functional theory, DFT) so that excited electronic states and charge transfer that are ubiquitous in photo/electro catalysis are properly simulated. We have used this technique to extract mechanistic insight that enables the design and discovery of new materials for solar thermochemical production of syn gas, electrochemical water splitting, (photo)(electro)chemical carbon dioxide reduction, and more.