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Modeling the Electrochemical Interface and Aqueous Solutions I

FOCUS · W49 · ID: 47139

Presentations

  • Electrodes in aqueous electrolyte: modeling challenges and surprises

    ORAL · Invited

    –

    Publication: Beyond the standard models of computational electrochemistry (Under review)<br><br>Interfacial water asymmetry at ideal electrochemical interfaces (Under review)<br><br>Resolving the Geometry/Charge Puzzle of the c(2 × 2)-Cl Cu(100) Electrode<br>https://doi.org/10.1021/acs.jpclett.0c03115<br><br>Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations<br>https://doi.org/10.1063/1.5024219<br><br>The electrochemical interface in first-principles calculations<br>https://doi.org/10.1016/j.surfrep.2020.100492

    Presenters

    • Kathleen Schwarz

      NIST

    Authors

    • Kathleen Schwarz

      NIST

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  • Understanding photocatalytic water oxidation in SrTiO<sub>3</sub> [001] surfaces

    ORAL

    –

    Presenters

    • Vidushi Sharma

      Theoretical Division (T-1), and Center for Nonlinear Studies, Los Alamos National Laboratory

    Authors

    • Vidushi Sharma

      Theoretical Division (T-1), and Center for Nonlinear Studies, Los Alamos National Laboratory

    • Amanda Lai

      Department of Physics and Astronomy, Stony Brook University

    • Benjamin Bein

      Department of Physics and Astronomy, Stony Brook University

    • Betul Pamuk

      Cornell University, School of Applied and Engineering Physics, Cornell University

    • Cyrus E Dreyer

      Department of Physics and Astronomy, Stony Brook University, and CCQ Flatiron Institute, Stony Brook University (SUNY), State Univ of NY - Stony Brook

    • Matthew Dawber

      Department of Physics and Astronomy, Stony Brook University

    • Marivi Fernandez-Serra

      Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University, Stony Brook University

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  • Molecular dynamics simulations of electrical double layer capacitance and polarizability.

    ORAL

    –

    Publication: Bolton M. Tran, Michael J. Janik and Scott T. Milner, Dielectric and capacitive behavior of the electrical double layer modeled in a classical molecular dynamics simulation, manuscript in preparation.

    Presenters

    • Bolton M Tran

      Pennsylvania State University

    Authors

    • Bolton M Tran

      Pennsylvania State University

    • Scott T Milner

      Pennsylvania State University

    • Michael J Janik

      Pennsylvania State University

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  • Computational and Experimental Insights into the BiVO<sub>4</sub> (010) surface and interface for water-splitting applications

    ORAL

    –

    Presenters

    • Wennie Wang

      University of Chicago

    Authors

    • Wennie Wang

      University of Chicago

    • Adam Hilbrands

      University of Wisconsin-Madison

    • Chenyu Zhou

      Brookhaven National Laboratory

    • Emily Chen

      University of Chicago

    • Marco Favaro

      Helmholtz-Zentrum Berlin

    • David E Starr

      Helmholtz-Zentrum Berlin

    • Kyoung-Shin Choi

      University of Wisconsin-Madison

    • Mingzhao Liu

      Brookhaven National Laboratory, Brookhaven National Lab

    • Giulia Galli

      University of Chicago, University of Chicago and Argonne National Laboratory

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  • Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments

    ORAL

    –

    Publication: Z. F. Ye, A. Prominski, B. Z. Tian, G. Galli. Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments, PNAS, 2021, accepted.

    Presenters

    • Zifan Ye

      University of Chicago

    Authors

    • Zifan Ye

      University of Chicago

    • Aleksander Prominski

      University of Chicago

    • Bozhi Tian

      University of Chicago

    • Giulia Galli

      University of Chicago, University of Chicago and Argonne National Laboratory

    View abstract →