Unifying the 2e– and 4e– Reduction of Oxygen on Metal Surfaces | Zendy

Venkatasubramanian Viswanathan | Zendy; Heine Anton Hansen | Zendy; Jan Rossmeisl | Zendy; Jens K. Nørskov | Zendy

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Unifying the 2e^– and 4e^– Reduction of Oxygen on Metal Surfaces

Author(s) -

Venkatasubramanian Viswanathan,

Heine Anton Hansen,

Jan Rossmeisl,

Jens K. Nørskov

Publication year - 2012

Publication title -

the journal of physical chemistry letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.563

H-Index - 203

ISSN - 1948-7185

DOI - 10.1021/jz301476w

Subject(s) - density functional theory , reduction (mathematics) , oxygen , oxygen reduction , chemistry , metal , electrochemistry , adsorption , binding energy , catalysis , work (physics) , chemical physics , computational chemistry , thermodynamics , atomic physics , physics , electrode , mathematics , biochemistry , geometry , organic chemistry

Understanding trends in selectivity is of paramount importance for multi-electron electrochemical reactions. The goal of this work is to address the issue of 2e(-) versus 4e(-) reduction of oxygen on metal surfaces. Using a detailed thermodynamic analysis based on density functional theory calculations, we show that to a first approximation an activity descriptor, ΔGOH*, the free energy of adsorbed OH*, can be used to describe trends for the 2e(-) and 4e(-) reduction of oxygen. While the weak binding of OOH* on Au(111) makes it an unsuitable catalyst for the 4e(-) reduction, this weak binding is optimal for the 2e(-) reduction to H2O2. We find quite a remarkable agreement between the predictions of the model and experimental results spanning nearly 30 years.

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