Electrochemical Interface II Electrochemistry and Catalysis in Aqueous Environments
FOCUS · T59 · ID: 1067954
Presentations
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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
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Chao Zhang
- Uppsala University
Authors
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Chao Zhang
- Uppsala University
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First-Principles Molecular Dynamics Simulations of Indium Oxide/Water Interfaces.
ORAL
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Presenters
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Matthew Bousquet
- Univeristy of Chicago
Authors
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Matthew Bousquet
- Univeristy of Chicago
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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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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
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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
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Colin R Bundschu
- Cornell University
Authors
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Colin R Bundschu
- Cornell University
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Tomas A Arias
- Cornell University
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Héctor D Abruña
- Cornell University
- Department of Chemistry, Cornell University
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Juan F Mendez-Valderrama
- Cornell University
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Mahdi Ahmadi
- Cornell University
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Optimization of VASPsol Solvation Free Energy Predictions
ORAL
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Presenters
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Eric C Fonseca
- University of Florida
Authors
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Eric C Fonseca
- University of Florida
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Sean Florez
- University
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Richard G Hennig
- University of Florida
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Nuclear quantum effects in the Van Hove Correlation functions of water
ORAL
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Presenters
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Rabi Khanal
- Oak Ridge National Laboratory
Authors
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Rabi Khanal
- Oak Ridge National Laboratory
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Stephan Irle
- Oak Ridge National Lab
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Understanding the Mg aqueous corrosion and the Mg/water interface through first-principles simulation
ORAL
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Presenters
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Bingxin Li
- Imperial College London
Authors
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Bingxin Li
- Imperial College London
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Richard Fogarty
- Imperial College London
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Nicholas Harrison
- Imperial College London
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Andrew Horsfield
- Imperial College London
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Chengcheng Xiao
- Imperial College London
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Structure and reactivity of bismuth vanadate-water interfaces
ORAL
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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
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Giacomo Melani
- University of Chicago
Authors
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Giacomo Melani
- University of Chicago
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Wennie Wang
- Pritzker School of Molecular Engineering, University of Chicago, IL, USA ; McKetta Department of Chemical Engineering, University of Texas-Austin, TX, USA
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Chenyu Zhou
- Brookhaven National Laboratory
- Center for Functional Nanomaterials, Brookhaven National Laboratory, NY, USA
- Brookhaven National Lab
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Mingzhao Liu
- Brookhaven National Laboratory
- Center for Functional Nanomaterials, Brookhaven National Laboratory, NY, USA
- Brookhaven National Lab
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Kyoung-Shin Choi
- Department of Chemistry, University of Wisconsin-Madison, WI, USA
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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
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Presenters
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Theodoros Panagiotakopoulos
- University of Central Florida
Authors
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Theodoros Panagiotakopoulos
- University of Central Florida
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Duy Le
- Univeristy of Central Florida
- Department of Physics, University of Central Florida
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Talat S Rahman
- University of Central Florida
- Department of Physics, University of Central Florida
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Copper catalyst surface engineering with CO* adsorbates
ORAL
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Presenters
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Henry Yu
- Lawrence Livermore National Laboratory C
Authors
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Henry Yu
- Lawrence Livermore National Laboratory C
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End-to-End Modeling of Cyclic Voltammograms for Hydrogen Evolution Reaction from First Principles
ORAL
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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
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TIMOTHY T YANG
- University of Pittsburgh
Authors
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TIMOTHY T YANG
- University of Pittsburgh
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Wissam A Saidi
- University of Pittsburgh
- National Energy Technology Laboratory
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