Electrochemical Interface II Electrochemistry and Catalysis in Aqueous Environments

FOCUS · T59 · ID: 1067954

Presentations

  • Finite-field DFTMD modelling of protonic double layers and beyond

    ORAL · Invited

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    Publication: [1] L. Knijff, M. Jia, C. Zhang, In book: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, DOI:10.1016/B978-0-323-85669-0.00012-X (2023)
    [2] C. Zhang, J. Hutter, M. Sprik, J. Phys. Chem. Lett., 10, 3871-3876 (2019)
    [3] M. Jia, C. Zhang, J. Cheng, J. Phys. Chem. Lett., 12, 4616-4622 (2021)
    [4] C. Zhang, T. Sayer, J. Hutter, M. Sprik, J. Phys. Energy, 2, 032005 (2020)
    [5] Y. Shao, M. Hellström, P. Mitev, L. Knijff, C. Zhang, J. Chem. Inf. Model., 60, 1184-1193 (2020)
    [6] Y. Shao, L. Andersson, L. Knijff, C. Zhang, Electron. Struct., 4, 014012 (2022)

    Presenters

    • Chao Zhang

      Uppsala University

    Authors

    • Chao Zhang

      Uppsala University

    View abstract →

  • First-Principles Molecular Dynamics Simulations of Indium Oxide/Water Interfaces.

    ORAL

    –

    Presenters

    • Matthew Bousquet

      Univeristy of Chicago

    Authors

    • Matthew Bousquet

      Univeristy of Chicago

    • Giulia Galli

      University of Chicago, University of Chicago, Argonne National Laboratory, Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, IL, USA; Materials Science Division, Argonne National Laboratory, IL, USA, Argonne National Laboratory and University of Chicago

    • Francois Gygi

      University of California Davis

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  • Dynamic Level Diagrams: A New Tool for Predicting Isolation of Reaction Intermediates through Joint Density-Functional Theory

    ORAL

    –

    Publication: Shape-Dependent Electrocatalytic Properties of Co3O4 Nanoparticles for Oxygen Reduction Reaction: an experimental and theoretical study. C. R. Bundschu, M. Ahmadi, J. F. Méndez-Valderrama, H. D. Abruña, T. A. Arias. Pending Publication.

    Presenters

    • Colin R Bundschu

      Cornell University

    Authors

    • Colin R Bundschu

      Cornell University

    • Tomas A Arias

      Cornell University

    • Héctor D Abruña

      Cornell University, Department of Chemistry, Cornell University

    • Juan F Mendez-Valderrama

      Cornell University

    • Mahdi Ahmadi

      Cornell University

    View abstract →

  • Structure and reactivity of bismuth vanadate-water interfaces

    ORAL

    –

    Publication: [1] T. W. Kim and K.-S. Choi, Science (2014). [2] D. Lee, W. Wang et al. Nat. Energy 2020; [3] W. Wang et al. J. Am. Chem. Soc., 2022.

    Presenters

    • Giacomo Melani

      University of Chicago

    Authors

    • Giacomo Melani

      University of Chicago

    • Wennie Wang

      Pritzker School of Molecular Engineering, University of Chicago, IL, USA ; McKetta Department of Chemical Engineering, University of Texas-Austin, TX, USA

    • Chenyu Zhou

      Brookhaven National Laboratory, Center for Functional Nanomaterials, Brookhaven National Laboratory, NY, USA, Brookhaven National Lab

    • Mingzhao Liu

      Brookhaven National Laboratory, Center for Functional Nanomaterials, Brookhaven National Laboratory, NY, USA, Brookhaven National Lab

    • Kyoung-Shin Choi

      Department of Chemistry, University of Wisconsin-Madison, WI, USA

    • Giulia Galli

      University of Chicago, University of Chicago, Argonne National Laboratory, Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, IL, USA; Materials Science Division, Argonne National Laboratory, IL, USA, Argonne National Laboratory and University of Chicago

    View abstract →

  • Stabilization of CO<sub>2</sub> adsorption on Bi(111) electrode in electrochemical environment using non-metallic cations: A first principles study.

    ORAL

    –

    Presenters

    • Theodoros Panagiotakopoulos

      University of Central Florida

    Authors

    • Theodoros Panagiotakopoulos

      University of Central Florida

    • Duy Le

      Univeristy of Central Florida, Department of Physics, University of Central Florida

    • Talat S Rahman

      University of Central Florida, Department of Physics, University of Central Florida

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  • End-to-End Modeling of Cyclic Voltammograms for Hydrogen Evolution Reaction from First Principles

    ORAL

    –

    Publication: 1. Timothy T. Yang, R.B. Patil, J.R. McKone, Wissam A. Saidi, Revisiting Trends in the Exchange Current for Hydrogen Evolution, Catal. Sci. Technol., 2021,11, 6832
    2. Timothy T. Yang and Wissam A. Saidi, Reconciling the Volcano Trend with the Butler–Volmer Model for the Hydrogen Evolution Reaction, J. Phys. Chem. Lett. 2022, 13, 23, 5310–5315
    3. Timothy T. Yang and Wissam A. Saidi, End-to-end Modeling of Cyclic Voltammograms for Hydrogen Evolution Reaction with Density Functional Theory (in progress)

    Presenters

    • TIMOTHY T YANG

      University of Pittsburgh

    Authors

    • TIMOTHY T YANG

      University of Pittsburgh

    • Wissam A Saidi

      University of Pittsburgh, National Energy Technology Laboratory

    View abstract →