Modeling the electrified solid-liquid interface

Jan Rossmeisl, Egill Skulason, Mårten Björketun, Vladimir Tripkovic, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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.
Original languageEnglish
JournalChemical Physics Letters
Volume466
Issue number1-3
Pages (from-to)68-71
ISSN0009-2614
DOIs
Publication statusPublished - 2008

Fingerprint

Dive into the research topics of 'Modeling the electrified solid-liquid interface'. Together they form a unique fingerprint.

Cite this