Extended Data Fig. 3: The schematic diagram of the coulomb interaction. | Nature Catalysis

Extended Data Fig. 3: The schematic diagram of the coulomb interaction.

From: Alkali ions secure hydrides for catalytic hydrogenation

Extended Data Fig. 3

The interaction takes place between the surface Na+ (or H+) with activated hydrogen species and corresponding electrostatic potential energy (a, b) II(II’) and (c, d) III(III’). The Ru(Na) surface displays a stronger Na+···Ha attraction than that between H+ and Ha on Ru(H), indicating that the surface Na+ can stabilize the hydride species. During the H transfer from Ru to O, the Ru(III) would be reduced to Ru(I) while the Ha would be oxidized into Ha+. From viewpoint of electrostatic interaction, such a redox process is unfavorable because the attraction interaction between Ha and Na+(H+) is replaced by the repulsion between Ha+ and Na+(H+) that is highlighted as the light red bars in (b) and (d). Considering Na+ is electronically more positive than H+, the presence of Na+ favors the formation Ha while disfavors the formation of Ha+, nicely explaining why the introduction of Na+ can improve the reduced-sintering resistance of the atomically dispersed Ru catalysts.

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