Accurate models of the electrochemical interface are a key for predicting reaction mechanisms and designing improved electrocatalysts, reactants, and electrolytes. The properties of electrochemical interfaces depend both on the surface structure and the interactions with the electrolyte as a function of applied potential. Despite more than a century of model development, much is still unknown about even single-crystal interfaces. We combine spectroscopic and structural techniques for probing the interface, such as SEIRAS and STM, with computational methods to develop new electrochemical models. The computational work focuses on combining DFT methods for the surface with continuum approaches for the electrolyte. Work is needed both to improve the computational methods, as well as apply them to electrochemical problems. An individual NRC project can either include both theory and experiment, or focus on a single technique.
Schwarz KA, Sundararaman R, Moffat TP, Allison TC: Formic acid oxidation on platinum: a simple mechanistic study. Physical Chemistry Chemical Physics 17: 20805, 2015
Schwarz KA, Xu B, Yan Y, Sundararaman R: Partial oxidation of step-bound water leads to anomalous pH effects on metal electrode step-edges. Physical Chemistry Chemical Physics 18: 16216, 2016
Liu Y, Gokcen D, Bertocci U, Moffat TP: Self-Terminating Growth of Platinum Films by Electrochemical Deposition. Science 338: 1327, 2012
Joint density functional theory; Surface science; Corrosion; Double layer; Electrocatalysis; STM; Electrochemistry; Electrodeposition; SECM;