First-Principles-Based Multiscale Modelling of Nonoxidative Butane Dehydrogenation on Cr<sub>2</sub>O<sub>3</sub>(0001)
D. Kopač, Damjan Lašič Jurković, Blaž Likozar, Matej Huš
Abstract
> 1100 K. Activity starts to drop after ∼6 h because of surface poisoning with carbon. We conclude that the dehydrogenation of butane is a viable alternative to conventional olefin production processes.
Topics & Concepts
DehydrogenationButanePropaneAlkaneCatalysisThermodynamicsChemistryCrackingButeneDensity functional theoryMaterials scienceComputational chemistryPhysical chemistryOrganic chemistryPhysicsEthyleneCatalysis and Oxidation ReactionsCatalytic Processes in Materials ScienceZeolite Catalysis and Synthesis