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• W4297018743 abstract "It is presently imperative to find efficient and practical catalysts for the hydrogen evolution reaction (HER) for hydrogen production with high efficiency. In this work, the catalytic HER activity of a class of two-dimensional (2D) metal–organic frameworks (MOFs), i.e., M3(C6O3S3)2 with M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Zr, Nb, Mo, Tc, Ru, Ta, W, and Re, is studied by using first-principles calculations. It is found that nonmetal atoms of the first coordination sphere to the central metal atom could be the active site for HER, and V3(C6O3S3)2 (ΔGH* = 0.02 eV, on V), Cr3(C6O3S3)2 (ΔGH* = −0.02 eV, on S, and ΔGH* = −0.05 eV, on O), and Cu3(C6O3S3)2 (ΔGH* = −0.03 eV, on S) are screened out as promising HER catalysts. To complete the picture of how the metal–ligand matching affects the activity, a different coordination microenvironment is considered by regulating the first coordination shell to, for example, the central V atom. It is of interest that the newly constructed moieties present high catalytic HER activity with ΔGH* almost zero, proving the significance of metal–ligand interaction. In view of these results, we propose a descriptor Δε↑↓ that correlates the local electronic structure and the catalytic HER activity. In short, our results not only identify a series of efficient HER electrocatalysts but also unravel the underneath factors that affect the activity and thus provide new insights into the rational design of catalysts for other reactions." @default.
• W4297018743 created "2022-09-25" @default.
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• W4297018743 date "2022-09-23" @default.
• W4297018743 modified "2023-10-16" @default.
• W4297018743 title "Tuning the Coordination Microenvironment to Boost the Electrocatalytic HER Activity of M₃(C₆O₃S₃)₂" @default.
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• W4297018743 doi "https://doi.org/10.1021/acs.jpcc.2c04915" @default.
• W4297018743 hasPublicationYear "2022" @default.
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