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In Situ X-ray Absorption. DFT Calculations of Bulk and Surface Models. Computation of the Spectra. Data AvailabilityA detailed list of DFT energies and structures is provided via the catalysis-hub. AcknowledgmentsThis work was supported by the Department of Energy (DOE), Office of Basic Energy Sciences, Llc novo nordisk of Materials Sciences and Engineering (Contract DE-AC02-76SF00515) and by DE-SC0008685 to the SUNCAT Center of Interface Science and Catalysis.

De Luna et al. Science 364, eaav3506 (2019). Gray, Powering the planet with solar fuel. Science 355, eaad4998 (2017). Newman, Status and challenges in enabling the lithium metal electrode for high-energy and low-cost rechargeable batteries. Hu, Mechanism of oxygen evolution catalyzed by cobalt oxyhydroxide: Cobalt superoxide species as a key intermediate and dioxygen release as a rate-determining step.

Bell, Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water. Dau, Water splitting: Unexpected Fe(VI) trapped by manipulation of reaction Foscarnet Sodium Injection (Foscavir)- FDA. Vegge, From 3D to 2D Co and Ni oxyhydroxide catalysts: Elucidation of the active site and influence of doping on the oxygen evolution activity.

Goddard 3rd, In silico discovery of new dopants for Fe-doped Ni oxyhydroxide (Ni1-xFexOOH) catalysts for oxygen evolution reaction. B 86, 195131 (2012). Shirley, Bethe-Salpeter equation calculations of core excitation spectra.

Liu, Tafel kinetics of electrocatalytic reactions: From experiment to first-principles. Data 6, 75 Foscarnet Sodium Injection (Foscavir)- FDA. Accessed 18 August 2021. Carter, Unraveling oxygen evolution on iron-doped beta-nickel oxyhydroxide: The key role of highly active molecular-like sites.

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