Probing active sites on MnPSe3 and FePSe3 tri-chalcogenides as a design strategy for better hydrogen evolution reaction catalysts

Electronic structure and catalytic activity in hydrogen evolution reactions (HER) of two ternary tri-chalcogenide nano-ribbons, MnPSe3 and FePSe3, have been investigated using first-principles electronic structure calculations. Specific edge sites have been identified as the catalytic centers in both these materials. HER catalytic activity has been predicted through determination of the hydrogen adsorption free energy following Nørskov's approach. This has been done both with and without considering effects of the aqueous solvent. Hydrogen coverage dependency of the catalytic activity have also been studied. Identification of the catalytically active edge sites on these materials bridges experimental observations and theoretical predictions on these materials.