Theoretical investigation of changes in the thermodynamic properties of water in the region near an electrode upon the discharge of an hydroxonium ion
- 12 Downloads
A method for investigating solutions in the region near an electrode has been developed in the framework of the Monte Carlo method. The energies of the reorganization of water upon the transfer of an electron to a hydroxonium ion from the unpolarized surface of an absolutely solid charged electrode in the range of surface charge densities from +0.056 to −0.640 C/m2 and upon the reverse process have been calculated. The hydration energies of an H3O+ cation and an H3O− radical in the region near an electrode have been calculated. The effective interactions of an ion and a nonpolar molecule with an electrode in a solution have been analyzed.
KeywordsHydration Monte Carlo Method Charge Density Surface Charge Thermodynamic Property
Unable to display preview. Download preview PDF.
- 1.R. A. Marcus, “Recent developments in electron transfer reactions,” New J. Chem., 11, No. 2, 79–82 (1987).Google Scholar
- 2.I. I. Sheikhet and B. Ya. Simkin, “Numerical methods in the theory of solutions,” Zh. Strukt. Khim., 28, No. 6, 104–127 (1987).Google Scholar
- 3.A. Warshel, “Calculation of chemical processes in solution,” J. Phys. Chem., 83, No. 12, 1640–1652 (1979).Google Scholar
- 4.R. R. Dogonadze, A. M. Kuznetsov, and T. A. Marsagishvili, “The present state of the theory of charge transfer processes in condensed media,” Electrochim. Acta, 25, No. 1, 1–28 (1980).Google Scholar
- 5.A. A. Kornyshev, “Nonlocal electrostatics of solvation,” in: Chemical Physics of Solvation. A. Theory of Solvation, Elsevier, Amsterdam (1985), pp. 77–118.Google Scholar
- 6.C. Reichardt, Solvent Effects in Organic Chemistry, Chemie, Weinheim-New York (1979).Google Scholar
- 7.Yu. M. Kessler, “Solvophobic effects,” in: Current Problems in the Chemistry of Solutions [in Russian], Nauka, Moscow (1986), pp. 63–96.Google Scholar
- 8.V. A. Benderskii and A. A. Ovchinnikov, “Mechanism of the electrochemical evolution of hydrogen,” in: Physical Chemistry. Current Problems [in Russian], Khimiya, Moscow (1980).Google Scholar
- 9.I. A. Bagotskaya, “Specific interaction of solvents with electrodes and its influence on the structure of the electric double layer and adsorption on sp metals,” Itogi Nauki Tekh., Ser. élektrokhim., 23 (1986).Google Scholar
- 10.L. L. édel'shtein, V. N. Levchuk, and I. I. Sheikhet, “Monte Carlo calculation of the heat of the reaction 2 H2O ⇄ H3O++OH− in an aqueous medium,” Document deposited in the Cherkassy Branch of the Scientific-Research Institute of Technical and Economic Research of the State Committee of the Council of Ministers of the USSR for Chemistry (ONIITéKhim), No. 941, June 12, 1987.Google Scholar
- 11.B. Ya. Simkin and I. I. Sheikhet, Quantum-Chemical and Statistical Theory of Solutions. Computational Methods and Their Application, Khimiya, Moscow (1989).Google Scholar