Issue 32, 2012

Theory of electrocatalysis: hydrogen evolution and more

Abstract

Density functional theory (DFT) by itself is insufficient to model electrochemical reactions, because the interface is too large, and there is no satisfactory way to incorporate the electrode potential. In our group we have developed a theory of electrocatalysis, which combines DFT with our model for electrochemical electron transfer, and thereby avoids these difficulties. Our theory explains how a metal d band situated near the Fermi level can lower the energy of activation for a charge transfer reaction. An explicit application to the hydrogen evolution reaction gives results that agree very well with experimental data obtained both on plain and on nanostructured electrodes. Finally, we outline how our method can be extended to other reactions and present first results for the adsorption of OH on Pt(111).

Graphical abstract: Theory of electrocatalysis: hydrogen evolution and more

Article information

Article type
Perspective
Submitted
06 Mar 2012
Accepted
19 Jun 2012
First published
20 Jun 2012

Phys. Chem. Chem. Phys., 2012,14, 11224-11233

Theory of electrocatalysis: hydrogen evolution and more

E. Santos, P. Quaino and W. Schmickler, Phys. Chem. Chem. Phys., 2012, 14, 11224 DOI: 10.1039/C2CP40717E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements