Abstract
We want to thank Dr. Tapani Pakkanen and his students at the University of Joensuu for their work in performing much of the ab initio calculations presented here. We’d also like to acknowledge financial support from the NSF, grant number CTS–0215786 as well as support from Brigham Young University.
Highlights
Increased understanding of the interface between metals and liquid solutions is vital for the design and improvement of catalytic, corrosive, and electrochemical systems
We have developed a simple and robust method to treat the charge mobility in a metal for use in molecular dynamics simulations
Electrode charge dynamics acts as a bridge between small-scale ab initio metal-cluster calculations and large-scale molecular dynamics simulations of metal surfaces of arbitrary geometry
Summary
Increased understanding of the interface between metals and liquid solutions (i.e. the electrochemical interface) is vital for the design and improvement of catalytic, corrosive, and electrochemical systems. Two common ways of treating a charged species interacting with a polarizable metal are (1) the image-charge method and (2) the use of pairwise additive interatomic potentials obtained from ab initio calculations. Both of these approximations have been used to simulate large atomically discrete systems [7,8,9,10]. The primary drawback of this method is that it neglects multibody charge induction in the metal, which will be significant in liquid simulations due to the high density of charges next to the metal This is in addition to concerns about the assumption that a small metal cluster accurately represents a surface [11]. We conclude with MD simulation results for an aqueous NaCl electrolyte and neat water next to a planar (111) copper surface
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