Identification of an Active NiCu Catalyst for Nitrile Synthesis from Alcohol

Development of heterogeneous catalysts for alcohol transformation into nitriles under oxidant free conditions is a challenge. Considering the C–H activation on α-carbon of primary alcohols is the rate-determining step, decreasing the activation energy of C–H activation is critical to enhance the catalytic activity. Several NiM/Al2O3 bimetallic catalysts were synthesized and scrutinized in catalytic transformation of 1-butanol to butyronitrile. Ni–Cu was identified as a suitable combination with the optimized Ni0.5Cu0.5/Al2O3 catalyst exhibiting 10 times higher turnover frequency than Ni/Al2O3 catalyst. X-ray absorption spectroscopy (XAS) and high angle annular dark field scanning transmission electron microscopy (HAADF-STEM) revealed that the NiCu particles in the catalyst exist in the form of homogeneous alloys with an average size of 8.3 nm, providing experimental foundation to build up a catalyst model for further density functional theory (DFT) calculations. Calculations were done over a series of NiM ...