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8 de nov. de 2019 · The volcano plot obtained for the 17 molecular catalysts is shown in Fig. 4a, where, surprisingly, none of them are predicted to have an outstanding OER activity.
15 de abr. de 2024 · Theoretical investigations have aided the search for active material motifs through the construction of volcano plots for the kinetically sluggish OER, which involves the transfer of four proton–electron pairs to form a single oxygen molecule.
7 de may. de 2020 · Using first-principles simulations, we demonstrated that the design of single-atom-based catalysts (SACs) incorporating dual-active-sites breaks the universal scaling relationship between *OOH and *OH adsorption, leading to performances superior to those constrained to follow the volcano plot.
10 de sept. de 2022 · Volcano-type activity plot showing both the ORR and the OER. Plots using the standard equilibrium potential are shown (grey, SE). The plots using the calculated equilibrium potential value using PW91 (blue), PBE (green), RPBE (lilac) and BEEF-vdW (red) functionals are also displayed.
30 de sept. de 2021 · The volcano plot is based on the Sabatier principle. It describes the presumption for a high reaction rate as not too strong, nor too weak binding of intermediates to the catalyst active site. A principal difficulty with the volcano plot is the lack of reliable information, because the values obtained by different groups on similar ...
Because catalyst materials for the OER are generally metal oxides, volcano plots for the OER have been constructed for a wide variety of metal oxide surfaces (including rutile, perovskite, spinel, rock salt, and bixbyite oxides) using ΔG O − ΔG OH as the descriptor.
1 de ago. de 2023 · A two-dimensional volcano plot was created by plotting the calculated turnover frequency as a function of the surface binding energies of C and O. This volcano plot used two reaction pathways and screened dilute-metal alloys to discover 12 promising candidates through the hydroxyalkyl reaction path.
