Understanding the Electronic and Structural Effects in ORR Intermediate Binding on Anion‐Substituted Zirconia Surfaces

Sinha, Sukanya; Vegge, Tejs; Winther, Kirsten T.; Hansen, Heine Anton

doi:10.1002/cphc.202300865

Title: Understanding the Electronic and Structural Effects in ORR Intermediate Binding on Anion‐Substituted Zirconia Surfaces

Journal Article · 19 June 2024 · ChemPhysChem

DOI: https://doi.org/10.1002/cphc.202300865 · OSTI ID:2375892

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Department of Energy Storage and Conversion Technical University of Denmark 2800 Kongens Lyngby Denmark
SUNCAT Center for Interface Science and Catalysis SLAC National Accelerator Laboratory Menlo Park California 94025 United States

Abstract For oxygen reduction reaction (ORR), the surface adsorption energies of O and OH* intermediates are key descriptors for catalytic activity. In this work, we investigate anion‐substituted zirconia catalyst surfaces and determine that adsorption energies of O and OH* intermediates is governed by both structural and electronic effects. When the adsorption energies are not influenced by the structural effects of the catalyst surface, they exhibit a linear correlation with integrated crystal orbital Hamiltonian population (ICOHP) of the adsorbate‐surface bond. The influence of structural effects, due to the re‐optimisation slab geometry after adsorption of intermediate species, leads to stronger adsorption of intermediates. Our calculations show that there is a change in the bond order to accommodate the incoming adsorbate species which leads to stronger adsorption when both structural and electronic effects influence the adsorption phenomena. The insights into the catalyst‐adsorbate interactions can guide the design of future ORR catalysts.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 2375892

Journal Information:: ChemPhysChem, Journal Name: ChemPhysChem Journal Issue: 14 Vol. 25; ISSN 1439-4235

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
anion-substituted zirconia
density functional theory
integrated crystal orbital Hamiltonian population
non-PMG electrocatalyst
oxygen reduction reaction

Title: Understanding the Electronic and Structural Effects in ORR Intermediate Binding on Anion‐Substituted Zirconia Surfaces

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