Innenrücktitelbild: Elucidation of Pathways for NO Electroreduction on Pt(111) from First Principles (Angew. Chem. 28/2015)

Inside Back Cover: Elucidation of Pathways for NO Electroreduction on Pt(111) from First Principles (Angew. Chem. Int. Ed. 28/2015)

Elucidation of Pathways for NO Electroreduction on Pt(111) from First Principles

The mechanism of nitric oxide electroreduction on Pt(111) is investigated using a combination of first principles calculations and electrokinetic rate theories. Barriers for chemical cleavage of N-O bonds on Pt(111) are found to be inaccessibly high at room temperature, implying that explicit electrochemical steps, along with the aqueous environment, play important roles in the experimentally observed formation of ammonia. Use of explicit water models, and associated determination of potential-dependent barriers based on Bulter-Volmer kinetics, demonstrate that ammonia is produced through a series of water-assisted protonation and bond dissociation steps at modest voltages (0.3 V). In addit…