Journal
CHEMICAL PHYSICS LETTERS
Volume 466, Issue 1-3, Pages 68-71Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2008.10.024
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Funding
- Lundbeck foundation
- Danish Center for Scientific Computing [HDW-1103-06]
- EU through the FC-Anode network, STREP [NMP-2007-032175]
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A detailed atomistic model based on density functional theory calculations is presented of the charged solid-electrolyte interface. Having protons solvated in a water bilayer outside a Pt(111) slab with excess electrons, we show how the interface capacitance is well described and how the work function can be related directly to the potential scale of the normal hydrogen electrode. We also show how finite-size effects in common periodic slab-type calculations can be avoided in calculations of activation energies and reaction energies for charge transfer reactions, where we use the Heyrovsky reaction for hydrogen oxidation over a Pt(111) electrode as an example. (C) 2008 Elsevier B. V. All rights reserved.
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