Single-crystal electrolytes chemical potential

The first applications of ab initio quantum-chemical calculations to systems of electrochemical interest were concerned with the adsorption of halides at metal surfaces. The adsorption of halides is of great experimental and practical importance as many electrolyte solutions contain halide anions, which tend to adsorb specifically at the metal-water interface, especially at more positive electrode potentials. Issues of interest in halide chemisorption are the nature of chemical bond with the surface ( . e., covalent or ionic), the strength of the interaction of the different halides on different substrates, the preferred binding geometry on single-crystal surfaces, the effect of the electrode potential, and the importance of including the solvent (water) in correctly modeling the properties of the chemisorption bond. 

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