The oxygen reduction reaction (ORR) is often considered a prototypical reaction in the field of electrocatlysis, and has been widely used to develop a number of concepts that are broadly applicable to other electrocatalytic processes. In ORR, molecular oxygen is electrochemically reduced by four protons and electrons to form water (Scheme 1), which is accompanied by generation of an electrical potential. ORR is at the heart of many fuel cell devices (specifically, at the cathode), and the discovery and optimization of novel fuel cell catalysts has been a consistent driving force for academic and industrial research all over the world. In the ORR sub-group at SUNCAT, we use a combined experimental and theory approach to understand, design and discover novel materials for this reaction.
The theory sub-group is developing computational approaches to catalyst discovery. This includes (i) identifying strategies to break scaling relations between *OOH and *OH (Figure 1a), (ii) correct description of the solvation for single atom active sites (Figure 1b), (iii) understanding the formation of an oxide overlayer in transition metal nitride catalysts etc.
On the experimental front, current efforts are focused on synthesis and electrochemical testing of transition metal nitrides, sulfides, 2-D carbons and MOFs.