(186c) Insight into Nonaqueous Solvent Transition Metal Interfaces from First Principles Calculations
AIChE Annual Meeting
Tuesday, November 17, 2020 - 8:30am to 8:45am
In this work, we perform a computational study of nonaqueous metal interfaces on a range of transition metals and surface facets. The metals studied span a reactivity range from very noble (silver) to increasingly reactive (e.g. rhodium). We use density functional theory coupled with a global optimization algorithm to model interactions between the solvent and the metal over a large set of configurations. We describe the dependence of solvent chemisorption and interfacial structure on metal, surface facet, and interfacial electrostatic field, and relate these findings to experimental results. We study the relationship between the metal work function and the potential of zero charge (PZC). We find that solvent chemisorption has significant effects on the work function â PZC relationship and investigate metal and facet dependence of these effects. This sheds new light on the experimentally observed facet and metal dependence of the relationship between metal work function and PZC, providing fundamental understanding relevant to many electrochemical systems.