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Media type:
E-Article
Title:
Active sites and mechanisms for H₂O₂ decomposition over Pd catalysts
Contributor:
Plauck, Anthony;
Stangland, Eric E.;
Dumesic, James A.;
Mavrikakis, Manos
Published:
National Academy of Sciences, 2016
Published in:
Proceedings of the National Academy of Sciences of the United States of America, 113 (2016) 14, Seite E1973-E1982
Language:
English
ISSN:
0027-8424;
1091-6490
Origination:
Footnote:
Description:
A combination of periodic, self-consistent density functional theory (DFT-GGA-PW91) calculations, reaction kinetics experiments on a SiO₂-supported Pd catalyst, and mean-field microkinetic modeling are used to probe key aspects of H₂O₂ decomposition on Pd in the absence of cofeeding H₂. We conclude that both Pd(111) and OH-partially covered Pd(100) surfaces represent the nature of the active site for H₂O₂ decomposition on the supported Pd catalyst reasonably well. Furthermore, all reaction flux in the closed catalytic cycle is predicted to flow through an O–O bond scission step in either H₂O₂ or OOH, followed by rapid H-transfer steps to produce the H₂O and O₂ products. The barrier for O–O bond scission is sensitive to Pd surface structure and is concluded to be the central parameter governing H₂O₂ decomposition activity.