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Surfaces of metal oxides at working conditions are usually electrified due tothe acid-base chemistry. The charged interface compensated with counterionsforms the so-called electric double layer. The coupling of surface chemistryand electric double layer is considered to be crucial but poorly understoodbecause of lacking the information at the atomistic scale. Here, we used thelatest development in density functional theory based finite-field moleculardynamics simulation to investigate pH-dependence of the Helmholtz capacitanceat electrified rutile TiO$_2$ (110)-NaCl electrolyte interfaces. It is foundthat, due to competing forces from surface adsorption and from electric doublelayer, water molecules have a stronger structural fluctuation at high pH andthis leads to a much larger capacitance. It is also seen that, interfacialproton transfers at low pH increase significantly the capacitance value. Thesefindings elucidate the microscopic origin for the same trend observed intitration experiments.

Coupling of surface chemistry and electric double layer at TiO$_2$ electrochemical interfaces