Enhanced oxygen evolution reaction activity on two-dimensional vdW ferromagnetic Cr2Ge2Te6 through synergism between two active sites

Abstract

To design an efficient, low-cost, and easily recoverable oxygen evolution reaction (OER) electrocatalyst, this work focuses on two-dimensional vdW ferromagnetic Cr₂Ge₂Te₆. Based on the density functional theory (DFT) calculations, the adsorption of oxygen-containing intermediates during the OER process will gradually decrease the bandgap of Cr₂Ge₂Te₆, thus increasing its electrical conductivity. More importantly, we propose a two active sites synergistic mechanism through a hydroxyl-boosted pathway. With the combined action of the two active sites, the binding between the oxygen-containing intermediates and the surfaces is enhanced. The enhancement comes from dramatic charge-transfer-induced Te-3p and O-2p orbital enhancement. As a result, the overpotential of the OER reduces from 1.25 to 0.59 V. We hope these findings will pave the way for more experimental and theoretical research to explore the potential applications of two-dimensional vdW ferromagnetic materials in energy storage and conversion.