Strain-mediated oxygen evolution reaction on magnetic two-dimensional monolayers

Abstract

By screening 56 magnetic 2D monolayers through first-principles calculations, it was found that 8 magnetic 2D monolayers (CoO₂, FeO₂, FeSe, FeTe, VS₂, VSe₂, VTe₂ and CrSe₂) can bind O*, OH* and OOH* intermediates of the oxygen evolution reaction (OER), in which the overpotentials of CoO₂, FeO₂, VSe₂, and VTe₂ monolayers are 0.684, 1.107, 0.863 and 0.837 V, respectively. After applying suitable biaxial tensile strains, the overpotentials of CoO₂, FeO₂ and VTe₂ monolayers are reduced over 40%. In particular, the overpotentials of CoO₂ and VTe₂ monolayers decrease to 0.372 V and 0.491 V under the biaxial tensile strains of 4.0% and 3.0%, respectively, which are comparable to the reported overpotentials of noble metal and low-dimensional materials. Tensile strains modify the potential determining step for the OER and enhance the catalytic activity of metal atoms of magnetic 2D monolayers. Magnetic 2D monolayers could be activated by strain engineering as catalysts for the OER.