Modeling the electrochemical interface and aqueous solutions II

Presentations

• First-principles electrochemistry with grand-canonical DFT and continuum-solvation methods

  Invited

  March 3, 2020, 11:15 AM – March 3, 2020, 11:51 AM

  Presenters

  • Ravishankar Sundararaman

    • Rensselaer Polytechnic Institute
    • Materials Science and Engineering, Rensselaer Polytechnic Institute

  Authors

  • Ravishankar Sundararaman

    • Rensselaer Polytechnic Institute
    • Materials Science and Engineering, Rensselaer Polytechnic Institute

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• The nanoscopic structure of Pt-water electrified interface under applied potential

  ORAL

  March 3, 2020, 11:51 AM – March 3, 2020, 12:03 PM

  Presenters

  • Clotilde Cucinotta

    • Imperial College London

  Authors

  • Clotilde Cucinotta

    • Imperial College London

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• Probing electrochemical processes at surfaces and interfaces by a combination of ab-initio simulations and in-situ characterizations

  ORAL

  March 3, 2020, 12:03 PM – March 3, 2020, 12:15 PM

  Presenters

  • Xueqiang Zhang

    • Lawrence Berkeley National Laboratory

  Authors

  • Xueqiang Zhang

    • Lawrence Berkeley National Laboratory

  • Tuan Anh Pham

    • Lawrence Livermore Natl Lab
    • Lawrence Livermore National Laboratory

  • Brandon Wood

    • Lawrence Livermore Natl Lab
    • Lawrence Livermore National Laboratory

  • David Prendergast

    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley Nationa Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Sylwia Ptasinska

    • University of Notre Dame

  • Tadashi Ogitsu

    • Lawrence Livermore Natl Lab

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• Activating 2D materials for hydrogen evolution reaction (HER) by electron doping

  ORAL

  March 3, 2020, 12:15 PM – March 3, 2020, 12:27 PM

  Presenters

  • Naiwrit Karmodak

    • Physics, University of North Texas
    • Department of Physics, University of North Texas

  Authors

  • Naiwrit Karmodak

    • Physics, University of North Texas
    • Department of Physics, University of North Texas

  • Oliviero Andreussi

    • Univ of North Texas
    • Department of Physics, University of North Texas
    • Physics, University of North Texas

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• Probing Pseudocapacitive response of MXene electrodes for energy storage from first principles

  ORAL

  March 3, 2020, 12:27 PM – March 3, 2020, 12:39 PM

  Presenters

  • Francisco Marques dos Santos Vieira

    • Pennsylvania State University

  Authors

  • Francisco Marques dos Santos Vieira

    • Pennsylvania State University

  • Yasuaki Okada

    • Murata Manufacturing

  • Nathan D Keilbart

    • Pennsylvania State University
    • The Pennsylvania State University

  • James Goff

    • Pennsylvania State University

  • Kosuke Shiratsuyu

    • Murata Manufacturing

  • Ismaila Dabo

    • Pennsylvania State University
    • Department of Materials Science and Engineering, The Pennsylvania State University
    • Material Science and Engineering, Pennsylvania State University
    • The Pennsylvania State University

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• Understanding water/silicon carbide interfaces using first principle simulations

  ORAL

  March 3, 2020, 12:39 PM – March 3, 2020, 12:51 PM

  Presenters

  • Filippo Savazzi

    • Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino

  Authors

  • Filippo Savazzi

    • Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino

  • Giancarlo Cicero

    • Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino

  • Marco Govoni

    • Materials Science Division, Argonne National Laboratory
    • Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory
    • Argonne National Laboratory
    • Argonne National Lab
    • Argonne Natl Lab

  • Giulia Galli

    • University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA
    • University of Chicago and Argonne National Laboratory
    • Pritzker School of Molecular Engineering, The University of Chicago

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• Continuum models to handle electrolyte solutions effects in first-principles simulations of materials

  ORAL

  March 3, 2020, 12:51 PM – March 3, 2020, 1:03 PM

  Presenters

  • Oliviero Andreussi

    • Univ of North Texas
    • Department of Physics, University of North Texas
    • Physics, University of North Texas

  Authors

  • Oliviero Andreussi

    • Univ of North Texas
    • Department of Physics, University of North Texas
    • Physics, University of North Texas

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• Engineering Trimetallic Core-shell Nanoclusters for CO₂Electro-reduction at Low Overpotentials

  ORAL

  March 3, 2020, 1:03 PM – March 3, 2020, 1:15 PM

  Presenters

  • Rafia Ahmad

    • King Abdullah Univ of Sci & Tech (KAUST)

  Authors

  • Rafia Ahmad

    • King Abdullah Univ of Sci & Tech (KAUST)

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• Adsorption of small gas molecules on a single Pt atom supported by pristine graphene: diffusion Monte Carlo study

  ORAL

  March 3, 2020, 1:15 PM – March 3, 2020, 1:27 PM

  Presenters

  • Jeonghwan Ahn

    • KonKuk Univ

  Authors

  • Jeonghwan Ahn

    • KonKuk Univ

  • Iue gyun Hong

    • KonKuk Univ

  • Hyeondeok Shin

    • Argonne Natl Lab
    • Computational Science Division, Argonne National Laboratory

  • Anouar Benali

    • Computational Science Division, Argonne National Laboratory
    • Argonne Natl Lab

  • Yongkyung Kwon

    • KonKuk Univ

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• Morphological stability of electrodeposition through a viscoelastic coating

  ORAL

  March 3, 2020, 1:27 PM – March 3, 2020, 1:39 PM

  Presenters

  • Paul Rudnicki

    • Stanford Univ

  Authors

  • Paul Rudnicki

    • Stanford Univ

  • Xian Kong

    • Stanford Univ

  • Jian Qin

    • Department of Chemical Engineering,, Stanford University
    • Stanford Univ
    • Stanford University

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• Field-Aware Interfaces in Continuum Solvation

  ORAL

  March 3, 2020, 1:39 PM – March 3, 2020, 1:51 PM

  Presenters

  • Matthew Truscott

    • Univ of North Texas

  Authors

  • Matthew Truscott

    • Univ of North Texas

  • Oliviero Andreussi

    • Univ of North Texas
    • Department of Physics, University of North Texas
    • Physics, University of North Texas

  View abstract →