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Inside Back Cover: Elucidation of Pathways for NO Electroreduction on Pt(111) from First Principles (Angew. Chem. Int. Ed. 28/2015)
Author(s) -
Clayborne Andre,
Chun HeeJoon,
Rankin Rees B.,
Greeley Jeff
Publication year - 2015
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201504836
Subject(s) - chemistry , density functional theory , dimer , int , adsorption , ammonia , cover (algebra) , reaction mechanism , mechanism (biology) , computational chemistry , catalysis , organic chemistry , physics , mechanical engineering , computer science , engineering , operating system , quantum mechanics
The crucial role of water in determining the mechanism of NO electroreduction on single‐crystal Pt(111) surfaces is revealed by first principles density functional theory calculations, as described by J. Greeley et al. in their Communication on page 8255 ff. Water facilitates proton transfer to adsorbed surface intermediates with very low kinetic barriers, leading to ammonia production at modest overpotentials. It also promotes an unusual Eley–Rideal‐type mechanism, wherein NO is converted into N 2 O through a specifically adsorbed trans ‐(NO) 2 dimer at lower overpotentials.