Abstract
Applied external potential and the exposed solvent condition have significant impact on the surface state of electrodes in electrochemical reactions. In this work, the grand canonical density functional theory (DFT) calculations were performed to systematically investigate the surface state and oxygen evolution reaction (OER) performances of the Ru (0001) surface. Equilibrium Pourbaix diagrams demonstrated the oxidation state of either O* or OH*. Even in the negative polarized potential of USHE < 0.0 V, the Ru (0001) surface exhibited the surface state of 1/9 ML O* preoccupying instead of the clean surface. Mechanistic studies of OER on the clean Ru (0001) surface and Ru (0001)O* (1/9 ML) surface revealed that in acidic OER process on clean Ru (0001) surface, the oxygen coupling mechanism is more favorable than the nucleophilic attack mechanism involving OOH* intermediate formation.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
