1. Molecular understanding of alkyne hydrogenation for the design of selective catalysts.
- Author
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Bridier, Blaise, López, Núria, and Pérez-Ramírez, Javier
- Subjects
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ALKYNES , *HYDROGENATION , *CATALYSTS , *PROPENE , *HETEROGENEOUS catalysis , *DENSITY functionals , *MICROREACTORS - 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 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]
- Published
- 2010
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