Electroanalytical simulations. Orthogonal collocation simulation of fast second-order chemical reactions coupled to an electron transfer with a heterogeneous equivalent formulation |
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Authors: | Bernd Speiser |
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Institution: | Universität Tübingen, Institut für Organische Chemie, Auf der Morgenstelle 18, D-7400 Tübingen 1 Germany |
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Abstract: | The combination of orthogonal collocation and the heterogeneous equivalent technique is extended to simulate cyclic voltammograms of fast second-order follow-up reactions coupled to an electron transfer at an electrode surface. The (reversible electron transfer with irreversible follow-up dimerization) and 2 (reversible electron transfer with irreversible second-order follow-up reaction) models are considered. The non-linear boundary equations are solved numerically. No linear approximation of the concentration profiles is required. The use of non-linear space coordinate transformations is described. Peak potential and peak current function results are compared with literature values and agreement is found. The transition between the second-order 2 and the corresponding first-order mechanisms is discussed. |
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Keywords: | Cyclic voltammetry Kinetic analysis Orthogonal collocation Heterogeneous equivalent formulation Simulation |
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