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The product selectivity in catalytic hydrogenation of nitriles is strongly correlated with the structure of the catalyst. In this work, two types of atomically dispersed Pd species stabilized on the defect-rich nanodiamond-graphene (ND@G) hybrid support: single Pd atoms (Pd 1 /ND@G) and fully exposed Pd clusters with average three Pd atoms (Pd n /ND@G), were fabricated. The two catalysts show distinct difference in the catalytic transfer hydrogenation of nitriles. The Pd 1 /ND@G catalyst preferentially generates secondary amines (Turnover frequency (TOF@333 K 709 h −1 , selectivity >98%), while the Pd n /ND@G catalyst exhibits high selectivity towards primary amines (TOF@313 K 543 h −1 , selectivity >98%) under mild reaction conditions. Detailed characterizations and density functional theory (DFT) calculations show that the structure of atomically dispersed Pd catalysts governs the dissociative adsorption pattern of H 2  and also the hydrogenation pathway of the benzylideneimine (BI) intermediate, resulting in different product selectivity over Pd 1 /ND@G and Pd n /ND@G, respectively. The structure-performance relationship established over atomically dispersed Pd catalysts provides valuable insights for designing catalysts with tunable selectivity.

Tuning the selectivity of catalytic nitriles hydrogenation by structure regulation in atomically dispersed Pd catalysts