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Atomistic Insights into the Hydrogen Oxidation Reaction of Palladium-Ceria Bifunctional Catalysts for Anion-Exchange Membrane Fuel Cells

  • Sanjubala Sahoo*
    Sanjubala Sahoo
    Department of Materials Science & Engineering and Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, USA
    *Email: [email protected]
    More by Sanjubala Sahoo
    Orcidhttp://orcid.org/0000-0002-8669-8678
  • , 
  • Dario R. Dekel
    Dario R. Dekel
    The Wolfson Department of Chemical Engineering, Nancy and Stephen Grand Technion Energy Program (GTEP), Technion—Israel Institute of Technology, Haifa 3200003, Israel
    More by Dario R. Dekel
    Orcidhttp://orcid.org/0000-0002-8610-0808
  • , 
  • Radenka Maric
    Radenka Maric
    Department of Materials Science & Engineering and Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, USA
    Department of Chemical and Biomolecular Engineering, University of Connecticut, Storrs, Connecticut 06269, USA
    More by Radenka Maric
  • , and 
  • S. Pamir Alpay*
    S. Pamir Alpay
    Department of Materials Science & Engineering and Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, USA
    *Email: [email protected]
    More by S. Pamir Alpay
    Orcidhttp://orcid.org/0000-0003-4480-1558
Cite this: ACS Catal. 2021, 11, 5, 2561–2571
Publication Date (Web):February 11, 2021
https://doi.org/10.1021/acscatal.0c04646
Copyright © 2021 American Chemical Society
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    Abstract

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    Hydrogen oxidation reaction (HOR) is one of the critical processes in clean and sustainable energy conversion devices such as anion-exchange membrane fuel cells (AEMFCs). There is significant interest in the design of highly active anode catalysts for such fuel cells. Here, we present the results of an ab initio study that explores the mechanism of HOR for palladium-ceria anode catalysts. This combination of materials has been shown to display excellent HOR performance experimentally. We use density functional theory with exchange–correlation functionals described by the generalized gradient approximation and the necessary Hubbard corrections. This allows us to accurately capture the electronic structure and the associated functional properties of all the components of the catalyst. The computations are carried out for multiple palladium concentrations on ceria surfaces. The reaction pathway for HOR is investigated via the Tafel reaction for the dissociation of hydrogen molecules and Volmer reaction for the formation of water molecules. Our findings show that palladium-ceria bifunctional systems have improved HOR activity compared to their individual components. Specifically, an enhanced catalytic activity is predicted for 10 at. % (7 wt %) palladium on ceria. We explain this behavior using multiple activity descriptors including hydrogen, OH, and H2O binding energies, and hybridization and charge transfer between the catalyst, the substrate, and adsorbents. The results suggest that the high HOR activity can be attributed to the delicate balance between the H and OH interactions with the palladium-ceria support as well as the interaction between the individual components that make up the heterostructure. The detailed ab initio analysis provides invaluable insights toward electronic, atomistic, and molecular mechanisms of HOR and paves the way for the development of catalysts that use significantly reduced amounts of precious metals.

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