Toward Efficient Catalysts for Energy Conversion: from Enzymatic Function to Functional Mimics

Enzymes represent an invaluable source of inspiration for improving catalytic processes. In this talk I will highlight how theory and computation, tightly integrated with experiment, help elucidate enzymatic functionalities germane to the activation of energy-relevant small molecules and how these concepts can help design selective, efficient and sustainable bio-inspired catalysts. Specifically, I will discuss how hydrogenase enzymes finely regulate electron and proton movements and how this understanding can be used to drive new electrocatalysts for H2 oxidation and production. I will also present computational results on how nitrogenase is able to store electrons and protons in the catalytic cofactor and deliver them to activate and reduce N2 and CO2.