Abstract
Mean-field models are useful in quantitative interpretation of electrochemical measurements and identification of key parameters and processes for further first-principles computations. Herein, we present a mean-field model for the double layer of stepped Pt[n(111)×(110)] single-crystal electrodes. This model accounts for chemisorption-induced surface dipoles from multiple adsorbates (Had and OHad) at multiple adsorption sites (terrace and step sites). It is demonstrated that lateral interactions depend on both the adsorbate and the substrate and structure-dependent chemisorption brings about non-trivial effects to the surface-charging behavior and double-layer capacitance. Moreover, we emphasize the importance of the activity of interfacial water molecules in understanding the pH and cation effect of voltammetric peaks.
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