Research Overview
The climate crisis is one of the great challenges of our time, and sustainable energy technologies offer a means to meet this challenge. Research in the Carter-Fenk group focuses on the development of quantum chemistry methods that can inform basic principles behind sustainable technologies such as molecular photoredox catalysis for green H2 production and (photo-/magneto-) electrocatalysis for CO2 reduction. A major goal of our group is to develop scalable approaches based on fragmentation and/or multilayer modeling that will allow us to take the most accurate methods in the quantum chemistry toolkit into the condensed phase to meet these problems at scale. Our methods aim to inform a molecular-orbital-level understanding of catalytic processes involving electronic excitation achieved via photon absorption or application of an external potential (i.e. within an electrochemical cell).