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Cl electrosorption on Ag(1 0 0): Lateral interactions and electrosorption valency from comparison of Monte Carlo simulations with chronocoulometry experiments
Authors:I Abou Hamad  SJ Mitchell  Th Wandlowski  PA Rikvold  G Brown
Affiliation:

aCenter for Materials Research and Technology and Department of Physics, Florida State University, Tallahassee, FL 32306-4350, USA

bSchool of Computational Science, Florida State University, Tallahassee, FL 32306-4120, USA

cSchuit Institute for Catalysis and Department of Chemical Engineering, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands

dThe Center for Simulational Physics and The Department of Physics and Astronomy, The University of Georgia, Athens, GA 30602-2451, USA

eInstitute for Thin Films and Interfaces, ISG 3, and Centre of Nanoelectronic Systems, CNI, Research Centre Jülich, 52425 Jülich, Germany

fCenter for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

Abstract:We present Monte Carlo simulations using an equilibrium lattice-gas model for the electrosorption of Cl on Ag(1 0 0) single-crystal surfaces. Fitting the simulated isotherms to chronocoulometry experiments, we extract parameters such as the electrosorption valency γ and the next-nearest-neighbor lateral interaction energy ?nnn. Both coverage-dependent and coverage-independent γ were previously studied, assuming a constant ?nnn I. Abou Hamad, Th. Wandlowski, G. Brown, P.A. Rikvold, J. Electroanal. Chem. 554–555 (2003) 211]. Here, a self-consistent, entirely electrostatic picture of the lateral interactions with a coverage-dependent ?nnn is developed, and a relationship between ?nnn and γ is investigated for Cl on Ag(1 0 0).
Keywords:Chlorine electrosorption  Lateral interactions  Electrosorption valency  Chronocoulometry  Continuous phase transition  Monte Carlo simulation
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