Error Awareness in the Volcano Plots of Oxygen Electroreduction to Hydrogen Peroxide.

ABSTRACT: Electrocatalysis holds the key to the decentralized production of hydrogen peroxide via the two-electron oxygen reduction reaction (ORR, O_2(g)+2H⁺+2e^-->H₂O_2(aq)). However, cost-effective, active, and selective catalysts are still sought after. While density functional theory (DFT) has already led to the discovery of various enhanced catalysts, it has a severe yet often unnoticed drawback: the ill description of O₂ and H₂O₂. Here, we analyze the impact of the errors in those two species on the most widespread activity plots in the literature, namely free-energy diagrams and Sabatier-type volcano plots. Uncorrected or partially corrected gas-phase energies lead to appreciably different activity plots that

SUBMITTER: Urrego-Ortiz R 

PROVIDER: S-EPMC11632588 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature