Molecular understanding of alkyne hydrogenation for the design of selective catalysts.

The gas-phase hydrogenation of propyne to propene was investigated over a series of heterogeneous catalysts based on Pd (in the absence and the presence of CO), Ni, Au, Cu, and Cu–Ni. Catalytic tests in a continuous flow micro-reactor at ambient pressure and density functional theory (DFT) calculations were combined to understand complex structure–selectivity–activity relationships and their dependence on key experimental variables such as H2/alkyne and CO/H2ratios. The wide scope of our work enables the identification of similarities and differences between these systems and paves the way to design more selective catalysts. [ABSTRACT FROM AUTHOR]