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Goduljan A, de Campos Pinto LM, Juarez F, et al. Oxygen Reduction on Ag(100) in Alkaline Solutions--A Theoretical Study. Chemphyschem. 2016;17(4):500-5doi: 10.1002/cphc.201501036.
Goduljan, A., de Campos Pinto, L. M., Juarez, F., Santos, E., & Schmickler, W. (2016). Oxygen Reduction on Ag(100) in Alkaline Solutions--A Theoretical Study. Chemphyschem : a European journal of chemical physics and physical chemistry, 17(4), 500-5. https://doi.org/10.1002/cphc.201501036
Goduljan, Aleksej, et al. "Oxygen Reduction on Ag(100) in Alkaline Solutions--A Theoretical Study." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 17,4 (2016): 500-5. doi: https://doi.org/10.1002/cphc.201501036
Goduljan A, de Campos Pinto LM, Juarez F, Santos E, Schmickler W. Oxygen Reduction on Ag(100) in Alkaline Solutions--A Theoretical Study. Chemphyschem. 2016 Feb 16;17(4):500-5. doi: 10.1002/cphc.201501036. Epub 2016 Jan 21. PMID: 26698629.
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Chemphyschem. 2016 Feb 16;17(4):500-5. doi: 10.1002/cphc.201501036. Epub 2016 Jan 21.

Oxygen Reduction on Ag(100) in Alkaline Solutions--A Theoretical Study.

Chemphyschem : a European journal of chemical physics and physical chemistry

Aleksej Goduljan, Leandro Moreira de Campos Pinto, Fernanda Juarez, Elizabeth Santos, Wolfgang Schmickler

Affiliations

  1. Institute of Theoretical Chemistry, Ulm University, 89069, Ulm, Germany.
  2. Facultad de Matemática, Astronoma y Fsica, IFEG-CONICET, Universidad Nacional de Córdoba, Córdoba, Argentina.

PMID: 26698629 DOI: 10.1002/cphc.201501036

Abstract

Silver is much more reactive to oxygen than gold; nevertheless, in alkaline solutions, the rates of oxygen reduction on both metals are similar. To explain this phenomenon, the first, rate-determining step of oxygen reduction on Ag(100) is determined by a combination of DFT, molecular dynamics, and electrocatalysis theory. In vacuum, oxygen is adsorbed on Ag(100), but in the electrochemical environment, the adsorption energy is offset by the loss of hydration energy as the molecule approaches the surface. As a result, the first electron transfer should take place in an outer-sphere mode. Previously, the same mechanism for oxygen reduction on Au(100) has been predicted, and these calculations have been repeated by using a more advanced version of the electrocatalysis theory discussed herein to confirm previous conclusions. The theoretical results compare well with experimental data.

© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords: density functional calculations; electrochemistry; electron transfer; oxygen; silver

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