Density Functional Theory and Force-field Studies of the Pt(111)/electrolyte Interface: Sulfate Adsorption and Interfacial Water Properties

The electrode/electrolyte interfacial structure can affect electrocatalytic activity.  We examine the specific adsorption of sulfate anions with DFT methods and examine the dynamical water structure with force-field MD methods, both on the electrified Pt(111) surface.