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A density functional model for tuning the charge transfer between a transition metal electrode and a chemisorbed molecule via the electrode potential
Univ Mons, Ctr Rech Elect & Photon Mol, Serv Chim Mat Nouveaux, B-7000 Mons, Belgium CEA Saclay, DSM, DRECAM, SRSIM, F-91191 Gif Sur Yvette, France Univ Ulm, Dept Electrochem, D-89069 Ulm, Germany Univ Arizona, Dept Chem, Tucson, AZ 85721 USA.
Univ Mons, Ctr Rech Elect & Photon Mol, Serv Chim Mat Nouveaux, B-7000 Mons, Belgium CEA Saclay, DSM, DRECAM, SRSIM, F-91191 Gif Sur Yvette, France Univ Ulm, Dept Electrochem, D-89069 Ulm, Germany Univ Arizona, Dept Chem, Tucson, AZ 85721 USA.
Univ Mons, Ctr Rech Elect & Photon Mol, Serv Chim Mat Nouveaux, B-7000 Mons, Belgium CEA Saclay, DSM, DRECAM, SRSIM, F-91191 Gif Sur Yvette, France Univ Ulm, Dept Electrochem, D-89069 Ulm, Germany Univ Arizona, Dept Chem, Tucson, AZ 85721 USA.
Univ Mons, Ctr Rech Elect & Photon Mol, Serv Chim Mat Nouveaux, B-7000 Mons, Belgium CEA Saclay, DSM, DRECAM, SRSIM, F-91191 Gif Sur Yvette, France Univ Ulm, Dept Electrochem, D-89069 Ulm, Germany Univ Arizona, Dept Chem, Tucson, AZ 85721 USA.
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2001 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 115, no 22, 10493-10499 p.Article in journal (Refereed) Published
Abstract [en]

A simple approach is proposed to predict the magnitude of charge transfer between a polarized transition metal electrode and a chemisorbed molecule in an electrolytic solution. The approach is based on the equalization of the chemical potentials, as defined in density-functional theory (DFT). The system is modeled by a metal cluster, a molecule, and a set of point charges (counter ions) and the properties evaluated using methods derived from DFT, specifically, we study here the chemisorption of acrylonitrile on nickel. This approach allows us to point out the various factors determining the charge transfer. The results show a linear increase in the amount of charge transferred to the chemisorbed molecule with the polarization of the metal electrode. (C) 2001 American Institute of Physics.

Place, publisher, year, edition, pages
2001. Vol. 115, no 22, 10493-10499 p.
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-49064OAI: oai:DiVA.org:liu-49064DiVA: diva2:269960
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-12

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