Towards Predicting the Charge of Electrochemical Interfaces

  • TH Department Online Seminar
  • Date: Feb 25, 2021
  • Time: 02:00 PM - 03:30 PM (Local Time Germany)
  • Speaker: Dr. Kathleen A. Schwarz
  • Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland, USA
  • Location:
  • Room: Meeting ID: 820 1482 4635 | Passcode: 550911
  • Host: TH Department
Towards Predicting the Charge of Electrochemical Interfaces
The charge of an electrochemical interface helps to determine its chemical reactivity and macroscopic electrostatic properties. However, predicting the charge at an electrochemical interface is challenging because it generally requires both the electronic structure of the interface, and the thermodynamically averaged spatial distribution of the electrolyte. Due to this difficulty, interfacial charge prediction remains an open problem in computational electrochemistry.

In this talk, I will describe our efforts to predict the capacitance, potential of zero charge, and charge of electrochemical interfaces. I focus on the charging behavior of three model electrochemical interfaces in aqueous electrolyte: Ag(100), Pt(111) with CO, and Cu(100) with c(2x2)-Cl. I will describe how we have developed and benchmarked continuum electrolyte models for the electrochemical double layer, with the most promising of these models implemented in our open-source and freely accessible software package, JDFTx. I will then illustrate how the interfacial charging can be dominated by contributions from the electrolyte, the electrode-electrolyte interface, or adsorbates.

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