2020
DOI: 10.1039/d0cp00281j
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Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

Abstract: We uncover several competitive mechanisms of water oxidation on the β-CoOOH (10–14) surface by explicitly including electrode polarisation and going beyond the classical 4-step mechanism frequently used to study this reaction at the DFT level.

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Cited by 54 publications
(61 citation statements)
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“…In our approach, the electrode and adsorbates, as well as the surface charge which tunes the electrochemical potential are described via DFT while the electrolyte and solvent are represented by the solution of the linearized Poisson-Boltzmann (PB) equation. 50,51 Previously, we have successfully applied this approach not only to the characterization of the electrochemical interface, 52,53 but also to the elucidation of reaction mechanisms at electrified interfaces such as the oxygen evolution reaction on CoOOH 54 or on iron doped graphenes 55 and even for the electrochemical promotion of catalysis, 56,57 demonstrating its great versatility.…”
Section: Introductionmentioning
confidence: 99%
“…In our approach, the electrode and adsorbates, as well as the surface charge which tunes the electrochemical potential are described via DFT while the electrolyte and solvent are represented by the solution of the linearized Poisson-Boltzmann (PB) equation. 50,51 Previously, we have successfully applied this approach not only to the characterization of the electrochemical interface, 52,53 but also to the elucidation of reaction mechanisms at electrified interfaces such as the oxygen evolution reaction on CoOOH 54 or on iron doped graphenes 55 and even for the electrochemical promotion of catalysis, 56,57 demonstrating its great versatility.…”
Section: Introductionmentioning
confidence: 99%
“…The second equality is valid for metallic (gap-less) systems, for which the grand-canonical energy F(U) can be expanded to second order in terms of the capacitance C of the system. In contrast to CHE, the explicit dependence of the electronic energies on the electrochemical potential capture the potential-dependence of formally chemical steps, (113,64) e.g. the desorption of O2 depicted in Figure 4.…”
Section: Grand-canonical Density Functional Theorymentioning
confidence: 99%
“…Hence, while η TD tends to be a relevant quantity for screening catalysts, it is clearly not enough for a detailed understanding of reaction mechanism. 64 The second key issue with η TD is that it is such a crude approximation that it is not even clear what experimental quantity it should be compared or correlated to: Is it the overpotential based on the Tafel relation, that is, when the linear approximation becomes valid? The overpotential as determined experimentally based on a limiting current density, often taken as 10 mA/cm 2 and thus more commonly available than a complete Tafel analysis?…”
Section: Volcano Curves Overpotential and Their Potential Dependencementioning
confidence: 99%
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