Anti-Perovskite Type Ni3InC0.5 Anchored on Defective Nano Diamond-Graphene for Highly Efficient Acetylene Semi-Hydrogenation

Designing low-cost, nontoxic, and earth-abundant transition metal catalysts for the selective hydrogenation of alkynes is important but high selectivity and hydrogenation activity simultaneously remains challenging. Herein, an anti-perovskite crystal structure Ni₃InC_0.5 catalyst supported on a defective nanodiamond graphene (ND@G) is reported, which exhibits excellent catalytic performance for the selective conversion of C₂H₂ to C₂H₄, i.e., with high conversion (95%), high selectivity (85%), and good stability (over 250 h). Density functional theory calculations and performance analysis reveal that synergistic effect between ND@G support and Ni₃InC_0.5 nanoparticles enable highly efficient C₂H₂ semi-hydrogenation. ND@G support makes Ni more electron-rich through strong metal-support interactions, as a result of reducing the energy barrier of rate determining step and improving hydrogenation activity. Meanwhile, the crystal geometric structure of Ni₃InC_0.5 can effectively promote desorption of C₂H₄ and suppressed the reaction pathway of C₂H₄ over-hydrogenation, thus improved the semi-hydrogenation selectivity. This work provides insights into the design of anti-perovskite type catalysts with engineered metal-support interactions, offering potential applications in industrial catalysis.