August 26, 2024
Perspective on Visualizing Elementary Steps of Oxygen Evolution Catalysis
Scientific Achievement:
The frontier challenge of oxygen evolution catalysis is to extract the molecular details of its elementary steps. We discuss how advances in spectroscopy and theory are allowing for configurations of reaction intermediates to be elucidated.
Significance and Impact:
We advance the perspective that considering how intermediates form at the two ends of the binding energy range of OH*, O* will enable explicit connections between tailored spectroscopic probes (from X-ray to visible to infrared) and advanced calculations to reveal the reaction steps within the OER.
Research Details:
First principles potential–pH diagrams directly connect the intermediate formation at pre-equilibrium (prior to OER) in cyclic voltammetry of (Ru, Ir)O2 to molecular coverages. Core-level spectroscopy of the OH*, O* and their coverages is a cutting-edge challenge.
Semiconducting 3d Ti oxides are good candidates for isolating intermediate configurations by photoexcitation (negligible O*, OH* prior to OER). Further, when holes localize to form bulk and surface hole–polarons distinct optical signatures can be matched to first-principles calculations.
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Center for Electrochemical Dynamics and Reactions on Surfaces (CEDARS)
CEDARS studies how electrons and protons move and how bonds form and break on the surface during the process of producing hydrogen from water. We combine precise methods for growing materials with various techniques like scattering and spectroscopy to examine the intermediate steps involved. We also use computer modeling based on fundamental principles. Our team is diverse and comes from different fields of study, including materials science, chemistry, and computational science.