Active site transfer improves electrocatalytic activity of Fe3GeTe2 edge planes for the oxygen evolution reaction: a first-principles calculation study

Abstract

To design highly efficient, low-cost, and stable electrocatalysts for the oxygen evolution reaction (OER), we built a ferromagnetic Fe₃GeTe₂ (001) basal plane and (100), (110) tellurium iron mixed edge planes, which exhibit good stability owing to the lower surface energy. Density functional theory (DFT) calculation reveals that the edge planes exhibit better OER activity, which is attributed to the synergistic effect between the active site of Fe and Te atoms. For the (100) and (110) edge planes, active site transfer occurs from Te to the Fe atom, and with Te and Fe atoms synergistically acting as the active sites, Fe₃GeTe₂ exhibits favorable adsorption and desorption of oxygen-containing intermediates during the OER process. These interesting findings may provide important and valuable references for the design of emerging two-dimensional ferromagnetic electrocatalysts.