Theoretical modeling of the solid-liquid interface: Chemically specific simulation methods

J W Halley, Sean Walbran, David Lee Price

Research output: Chapter in Book/Report/Conference proceedingChapter


We review recent progress in microscopic modeling of structure and kinetics at electrochemical interfaces. With respect to structure, a good account of the structure of sp metal-water interfaces can be achieved, but verification is lacking because of the dearth of experimental information. For noble metal-water interfaces, direct dynamics models that are simplified to meet computational constraints give reasonable results for copper surfaces, although experimental confirmation of details is incomplete. It is now possible to computationally model some outer sphere electron transfer processes quantitatively and to use computations of barrier heights to select between candidate transition states. We report details of recent work on the cuprous-cupric electron transfer reaction. Inner sphere processes, including adsorption and dissolution, can be attacked by the same direct dynamics methods used to describe structure and capacitance, but computational requirements are very large. We describe some results for chloride adsorption on a model of copper. Finally, we briefly discuss the problem of modeling semiconductor (or oxide)-solvent interfaces.

Original languageEnglish (US)
Title of host publicationInterfacial Electrochemistry
Subtitle of host publicationTheory: Experiment, and Applications
PublisherCRC Press
Number of pages17
ISBN (Electronic)9781351437578
ISBN (Print)082476000X, 9780824760007
StatePublished - Jan 1 2017


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