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Sökning: WFRF:(Schmickler W.)

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2.
  • Crispin, X, et al. (författare)
  • A density functional model for tuning the charge transfer between a transition metal electrode and a chemisorbed molecule via the electrode potential
  • 2001
  • Ingår i: Journal of Chemical Physics. - 0021-9606 .- 1089-7690. ; 115:22, s. 10493-10499
  • Tidskriftsartikel (refereegranskat)abstract
    • 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.
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3.
  • Quaino, P., et al. (författare)
  • Solvated protons in density functional theory - A few examples
  • 2013
  • Ingår i: Electrochimica Acta. - : Elsevier BV. - 0013-4686. ; 105, s. 248-253
  • Tidskriftsartikel (refereegranskat)abstract
    • We have investigated several ways of introducing a solvated proton into a DFT calculation in order to mimic an electrochemical interface: an extra hydrogen introduced into a metal bilayer, a Zundel and an Eigen ion. In all these cases the charge on the supposed proton is substantially less than a unit positive charge. In contrast, when the electrode is represented as a cluster, the charge on Zundel ion is indeed plus one. However, the distribution of the compensating charge on the cluster is quite different from that on a plane metal surface.
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