(Invited) Cascading Catalytic Microenvironments for (photo)Electroreduction of CO2

Abstract

Although copper is a useful electrocatalyst for generation of a variety of chemical products from CO2 and H2O, it has become widely recognized that the catalyst by itself is not capable of high selectivity for formation of pure streams of specific products. By controlling the local environment around the catalytic reaction center, and providing multiple types of catalysts that can perform a sequence of specific reactions, improved control over selectivity can be envisioned. The mesoscale design rules for such cascades are unknown, however. In this talk I will describe computational studies that begin to examine the molecular-level factors that control coupled reaction-diffusion processes involved in CO2 reduction via cascaded catalytic reactions, including interfacial reactivity and catalyst placement. Key design considerations and gaps in understanding that emerge from these calculations will be discussed.