A Born-Oppenheimer approach to adiabatic electrochemical charge transfer processes |
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| Affiliation: | 1. The A.N. Frumkin Institute of Electrochemistry, Russian Academy of Sciences, Leninskii Prospect 31, 117071 Moscow, Russia;2. Technical University of Denmark, Institute of Chemistry, Building 207, DK-2800 Lyngby, Denmark;1. Laboratory of Materials for Renewable Energy (LMER), Institute of Chemical Sciences and Engineering (ISIC), École polytechnique fédérale de Lausanne, EPFL Valais/Wallis, Sion, Switzerland;2. Empa Materials Science & Technology, Dübendorf, Switzerland;3. Interdisciplinary Centre for Electron Microscopy (CIME), EPFL, Switzerland;1. Shenyang University of Chemical Technology, School of Chemical Engineering, Shenyang 110142, PR China;2. Shenyang University of Chemical Technology, School of Materials Science and Engineering, Shenyang 110142, PR China;3. Harbin Institute of Technology, School of Chemistry and Chemical Engineering, Harbin 150001, PR China;1. NTT Hi-Tech Institute, Nguyen Tat Thanh University, 298-300A Nguyen Tat Thanh Street, Ho Chi Minh City, Vietnam;2. Department of Chemical Technology, Ho Chi Minh City University of Food Industry, 140 Le Trong Tan Street, Tay Thanh Ward, Tan Phu District, Ho Chi Minh City, Vietnam;3. Laboratory of Theoretical and Computational Biophysics, Ton Duc Thang University, Ho Chi Minh City, Vietnam;4. Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam |
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| Abstract: | An approach for the construction of the Hamiltonians and free energy surfaces for adiabatic electrochemical reactions accompanied by a considerable reorganization of the intramolecular structure is presented. For one-electron processes it reproduces the results of Koper and Voth (Chem. Phys. Lett. 282 (1998) 100) without an a priori introduction of a switching function transforming the bonding molecular potential into an antibonding one. The present approach is extended to two-electron processes, which are of importance for the dissociative adsorption and electrocatalysis. |
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