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Modeling of the symmetry factor of electrochemical proton discharge via the Volmer reaction

Paper ID Volume ID Publish Year Pages File Format Full-Text
55010 47036 2013 7 PDF Available
Title
Modeling of the symmetry factor of electrochemical proton discharge via the Volmer reaction
Abstract

A scheme for evaluating symmetry factors of elementary electrode reactions using a density functional theory (DFT) based model of the electrochemical double layer is presented. As an illustration, the symmetry factor is determined for hydrogen adsorption via the electrochemical Volmer reaction. The DFT results are compared with predictions of an analytical single electron transfer model with quadratic reactant and product free energy surfaces. The analytical model, fed with input parameters calculated by DFT, is shown to give symmetry factors in reasonable agreement with those of the full-scale DFT model. This suggests that qualitative estimates of symmetry factors can be obtained at a moderate cost by combining comparatively cheap DFT calculations with reasonably sophisticated analytical models.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (148 K)Download as PowerPoint slideHighlights► We investigate the symmetry factor based on DFT simulation. ► The study is based on the Volmer reaction on Pt. ► The barriers are extrapolated to constant chemical potential. ► Trends are compared with a simple analytical model.

Keywords
DFT; Volmer reaction; Symmetry factor; Electrochemical interface
First Page Preview
Modeling of the symmetry factor of electrochemical proton discharge via the Volmer reaction
Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Today - Volume 202, 15 March 2013, Pages 168–174
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis