Pressure-mediated oxygen evolution response on magnetic two-dimensional monolayers

By screening 56 magnetic 2D monolayers by first-principles calculations, it was discovered 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 response (OER), wherein the overpotentials of CoO2, FeO2, VSe2, and VTe2 monolayers are 0.684, 1.107, 0.863 and 0.837 V, respectively. After making use of appropriate biaxial tensile strains, the overpotentials of CoO2, FeO2 and VTe2 monolayers are decreased over 40%. Particularly, the overpotentials of CoO2 and VTe2 monolayers lower to 0.372 V and 0.491 V below the biaxial tensile strains of 4.0% and three.0%, respectively, that are akin to the reported overpotentials of noble metallic and low-dimensional supplies. Tensile strains modify the potential figuring out step for the OER and improve the catalytic exercise of metallic atoms of magnetic 2D monolayers. Magnetic 2D monolayers may very well be activated by pressure engineering as catalysts for the OER.

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