title: Molecular understanding of alkyne hydrogenation for the design of selective catalysts.
abstract: 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 H(2)/alkyne and CO/H(2) ratios. 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.
authors.affiliation: Institute for Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, HCI E 125, Wolfgang-Pauli-Strasse 10, CH-8093, Zurich, Switzerland.
authors.forename: Blaise
authors.initials: B
authors.lastname: Bridier
authors.forename: Núria
authors.initials: N
authors.lastname: López
authors.forename: Javier
authors.initials: J
authors.lastname: Pérez-Ramírez