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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 |
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| 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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