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A level of theoretical modeling has been reached in the Interface and similar codes that makes it possible to explore new measurable trends in electrochemistry that depend on potential-dependent variations in surface charge and bond polarizationsPolarization. Though there are approximations in the modeling giving uncertainties yet to be refined in the calculated energies, this chapter illustrates various applications where the predictions at least qualitatively agree with measured phenomena. Disagreements with measured trends provide goals for future improvement in the theoretical modeling. Included are studies of (i) pH dependencePH dependence of surface reactions without surface chargingSurface charging, (ii) calculations of acid constants used to derive the Nernst equationNernst equation, (iii) pH dependencePH dependence of surface reactions with surface chargingSurface charging, (iv) surface structure of water overlayers as functions of applied potential, (v) width of the potential range defining the double layer on Pt(111) electrodes, (vi) the importance of hydrogen bonding on adsorbed OH, and (vii) Pourbaix diagramsPourbaix diagrams for reacting surfaces.

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Recent Theoretical Studies of pH Dependence of Several Surface Reactions

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  • 发表日期：

    2025年

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  • Alfred Anderson

摘要

A level of theoretical modeling has been reached in the Interface and similar codes that makes it possible to explore new measurable trends in electrochemistry that depend on potential-dependent variations in surface charge and bond polarizationsPolarization. Though there are approximations in the modeling giving uncertainties yet to be refined in the calculated energies, this chapter illustrates various applications where the predictions at least qualitatively agree with measured phenomena. Disagreements with measured trends provide goals for future improvement in the theoretical modeling. Included are studies of (i) pH dependencePH dependence of surface reactions without surface chargingSurface charging, (ii) calculations of acid constants used to derive the Nernst equationNernst equation, (iii) pH dependencePH dependence of surface reactions with surface chargingSurface charging, (iv) surface structure of water overlayers as functions of applied potential, (v) width of the potential range defining the double layer on Pt(111) electrodes, (vi) the importance of hydrogen bonding on adsorbed OH, and (vii) Pourbaix diagramsPourbaix diagrams for reacting surfaces.