Nickel doping lowers the computed rate-limiting oxygen evolution barrier on BaTiO3 from about 1.5 eV to 1.2 eV in explicit-water metadynamics simulations.
ChemSusChem 14(24), 5359–5383 (2021)
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Mechanistic Insights into the Oxygen Evolution Reaction on Nickel-Doped Barium Titanate via Machine Learning-Accelerated Simulations
Nickel doping lowers the computed rate-limiting oxygen evolution barrier on BaTiO3 from about 1.5 eV to 1.2 eV in explicit-water metadynamics simulations.