SIMULATION OF CARBON-DIOXIDE CHEMISORPTION AT THE SURFACE OF AN OXIDE ELECTRODE

The behavior of semiconductor tin oxide-based electrodes in the presence of carbon dioxide has been simulated by quantum-chemical techniques. The reactions of carbon dioxide with surface clusters simulating various defect-free areas on the surface of tin oxide have been studied, The chemisorbed carbon dioxide has been found capable of producing forms that possess coordination and stability. Charge, geometric, and thermodynamic characteristics of such forms have been calculated. Correlation has been found to exist between the configuration and stability of these forms. It is shown that the calculated results adequately fit the experimental data.