Browsing by Subject "Density funcional theory"
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Item Open Access Manipulating intermetallic charge transfer for switchable external stimulus-enhanced water oxidation electrocatalysis(John Wiley and Sons Inc, 2023-10-26) Chalil Oglou, Ramadan; Ulusoy Ghobadi, Türkan Gamze; Hegner, F. S. .; Galán-Mascarós, J. R.; López, N; Özbay, Ekmel; Karadaş, FerdiElectrocatalytic processes involving the oxygen evolution reaction (OER) present a kinetic bottleneck due to the existence of linear-scaling relationships, which bind the energies of the different intermediates in the mechanism limiting optimization. Here, we offer a way to break these scaling relationships and enhance the electrocatalytic activity of a Co−Fe Prussian blue modified electrode in OER by applying external stimuli. Improvements of ≈11 % and ≈57 % were achieved under magnetic field (0.2 T) and light irradiation (100 mW cm−2), respectively, when working at fixed overpotential, η=0.6 V at pH 7. The observed enhancements strongly tie in with the intermetallic charge transfer (IMCT) intensity between Fe and Co sites. Density Functional Theory simulations suggest that tuning the IMCT can lead to a change of the OER mechanism to an external stimuli-sensitive spin crossover-based pathway, which opens the way for switchable electrocatalytic devices.