• Atomistic understanding of hydrogen loading phenomenon into palladium cathode: A simple nanocluster approach and electrochemical evidence

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      https://www.ias.ac.in/article/fulltext/jcsc/127/03/0575-0581

    • Keywords

       

      Palladium electrode; H-loading/unloading; Pd nanoclusters; Pd/H interaction; electrochemical impedance spectroscopy.

    • Abstract

       

      The inherent potency of palladium to sorb hydrogen atoms was examined empirically and theoretically through various electrochemical methods and high-level quantum chemical calculations (HSE06) based on cluster model (CM) and density functional theory (DFT). The CM-DFT approach using QZVP/cc-PV6Z basis sets revealed a strong attraction between Pd nanoclusters and H atoms that generates some charged entities. This atomistically justifies why the electrochemical impedance of the system becomes less by the loading phenomenon. It is concluded that hydrogen atoms enter the palladium subsurface through hollow and bridge sites by diffusing as proton-like species and get loaded predominantly in the octahedral voids.

    • Author Affiliations

       

      Mohsen Lashgari1 2 Davood Matloubi1

      1. Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan 45137-66731, Iran
      2. Centre for Climate Change and Global Warming: Hydrogen and Fuel Cell Laboratory, Zanjan 45137-66731, Iran
    • Dates

       
  • Journal of Chemical Sciences | News

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