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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

    –

    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)<br>[2] C. Zhang, J. Hutter, M. Sprik, J. Phys. Chem. Lett., 10, 3871-3876 (2019)<br>[3] M. Jia, C. Zhang, J. Cheng, J. Phys. Chem. Lett., 12, 4616-4622 (2021)<br>[4] C. Zhang, T. Sayer, J. Hutter, M. Sprik, J. Phys. Energy, 2, 032005 (2020)<br>[5] Y. Shao, M. Hellström, P. Mitev, L. Knijff, C. Zhang, J. Chem. Inf. Model., 60, 1184-1193 (2020)<br>[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

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  • 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

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  • 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<br>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<br>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 →