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Ion adsorption at a metallic electrode: an ab initio based simulation study.

Abstract:

A method for parametrizing, from first principles density functional theory calculations, a model of the interactions between the ions in an ionic liquid and a metallic (electrode) surface is described. The interaction model includes the induction of dipoles on the ions of the liquid by their mutual interaction and the interaction with the electrode surface as well as the polarization of the metal by the ionic charges and dipoles ('image' interactions). The method is used to obtain a suitable...

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Publication status:
Published

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Authors


Salanne, M More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Journal:
Journal of physics. Condensed matter : an Institute of Physics journal
Volume:
21
Issue:
42
Pages:
424109
Publication date:
2009-10-05
DOI:
EISSN:
1361-648X
ISSN:
0953-8984
URN:
uuid:a574b6d5-73fc-4c56-a73b-133f4cab1055
Source identifiers:
369747
Local pid:
pubs:369747
Language:
English

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