Quantum-chemical insights into the design of molecule-modified Pt catalysts for the oxygen reduction reaction

The present study provides insights into the rational design of molecular modifiers for oxygen reduction reaction (ORR) catalysts, which are of significant societal interest. Specifically, (1) the strength of modifier-Pt interactions and ORR activity have a volcano-shaped correlation, and (2) the strength is explained using the HOMO of the modifier. These are derived from the coordination bond affinity between the organic modifier and Pt.