Gas‐phase errors affect DFT‐based electrocatalysis models of oxygen reduction to hydrogen peroxide

Abstract

Abstract Invited for this month's cover picture is the group of Federico Calle‐Vallejo and Francesc Illas from the University of Barcelona (Spain). The cover picture shows that there are three ways of simulating the energy landscape of oxygen reduction to hydrogen peroxide with density functional theory: without any corrections (yellow), with O 2 corrections (yellow/red), and with O 2 and H 2 O 2 corrections (red); only the latter agrees with experiments. Read the full text of the Research Article at 10.1002/celc.202200210