Publications

Kinetics of non-oxidative propane dehydrogenation on Cr2O3 and the nature of catalyst deactivation from first-principles simulations  

Autors: Matej Huš, Drejc Kopač, Blaž Likozar
Date: 03/03/2020

The paper evidences that non-oxidative dehydrogenation, although hitherto underutilised industrially, has been put forward as a viable and green alternative contributing in developing Circular Economy.

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Flux-Reducing Tendency of Pd-Based Membranes Employed in Butane Dehydrogenation Processes

Autors: by Thijs A. Peters*, Marit Stange and Rune Bredesen
Date: 16/10/2020

We report on the effect of butane and butylene on hydrogen permeation through thin state-of-the-art Pd–Ag alloy membranes. A wide range of operating conditions, such as temperature (200–450 °C) and H2/butylene (or butane) ratio (0.5–3), on the flux-reducing tendency were investigated.

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First-Principles-Based Multiscale Modelling of Nonoxidative Butane Dehydrogenation on Cr2O3(0001)

Autors: by Drejc Kopač, Damjan Lašič Jurković, Blaž Likozar and Matej Huš

Date: 10/12/2020

Propane and butane are short straight-chain alkane molecules that are difficult to convert catalytically. Analogous to propane, butane can be dehydrogenated to butenes (also known as butylenes) or butadiene, which are used industrially as raw materials when synthesizing various chemicals (plastics, rubbers, etc.).

 

In this study, we present results of detailed first-principles-based multiscale modelling of butane dehydrogenation, which can be paralleled to experimental data.
We found that among all the dehydrogenation products 2-butene (CH3CHCHCH3) is the most abundant product of dehydrogenation, with selectivity above 90%, concluding that the dehydrogenation of butane is a viable alternative to conventional olefin production processes.

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