Abstract
AbstractOptimizing kinetic barriers of hydrogen spillover for selective hydrogenation on supported catalysts with dual‐active sites faces a significant challenge due to inherent contradiction between H2 activation and *H transformation from metal to support. Herein, the adsorption energy of *H (Ead(H)) on metal has been demonstrated as a viable descriptor for understanding hydrogenation on the WO3 surface with dual‐active sites of single‐atom metals and oxygen vacancies. Theoretical simulations rationalize the optimized value of Ead(H) of −2.49 eV for these dual‐active sites. Furthermore, the absolute value (|ΔEad(H)|) between Ead(H) and −2.49 eV was calculated to directly explore the catalytic activity of M1/NR‐WO3. Among them, the Pt1/NR‐WO3 catalysts with the lowest |ΔEad(H)| exhibited the weakened *H adsorption and enabled efficient H2 activation, resulting in a TOF value of 170,480 h−1 and >99.9% selectivity for the hydrogenation of p‐chloronitrobenzene to p‐chloroaniline. These findings provide new insights into the hydrogen spillover‐promoted selective hydrogenation.
Published Version
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