Catalytic tests combined with density functional theory simulations provide molecular understanding to design selective heterogeneous catalysts for propyne hydrogenation.
![Molecular understanding of alkyne hydrogenation for the design of selective catalysts](https://www.iciq.org/wp-content/uploads/2014/03/Molecular-understanding_8412.gif)
Catalytic tests combined with density functional theory simulations provide molecular understanding to design selective heterogeneous catalysts for propyne hydrogenation.