Modeling electrochemical reactions at the solid-liquid interface using density functional calculations

Egill Skúlason*

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

12 Citations (Scopus)

Abstract

Charged interfaces are physical phenomena found in various natural systems and artificial devices within the fields of biology, chemistry and physics. In electrochemistry, this is known as the electrochemical double layer, introduced by Helmholtz over 150 years ago. At this interface, between a solid surface and the electrolyte, chemical reactions can take place in a strong electric field. In this presentation, a new computational method is introduced for creating charged interfaces and to study charge transfer reactions on the basis of periodic DFT calculations. The electrochemical double layer is taken as an example, in particular the hydrogen electrode. With this method the mechanism of forming hydrogen gas is studied. The method is quite general and could be applied to a wide variety of atomic scale transitions at charged interfaces.

Original languageEnglish
Pages (from-to)1887-1896
Number of pages10
JournalProcedia Computer Science
Volume51
Issue number1
DOIs
Publication statusPublished - 2015
EventInternational Conference on Computational Science, ICCS 2002 - Amsterdam, Netherlands
Duration: 21 Apr 200224 Apr 2002

Bibliographical note

Publisher Copyright:
© The Authors. Published by Elsevier B.V.

Other keywords

  • Catalysis
  • Density functional theory
  • Electrochemistry
  • Hydrogen
  • Simulations

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