The Dehydrogenation of Butane on Metal-Free Graphene
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Publication Date
2022-08Journal Title
Journal of Colloid and Interface Science
ISSN
0021-9797
Publisher
Elsevier
Type
Article
This Version
AM
Metadata
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Jenkins, S., Brooks, a., Sacchi, m., McGregor, j., & Wrabetz, S. (2022). The Dehydrogenation of Butane on Metal-Free Graphene. Journal of Colloid and Interface Science https://doi.org/10.1016/j.jcis.2022.03.128
Abstract
The dehydrogenation of alkane feedstock to produce alkenes is a significant and energy intensive industrial process, generally occurring on metals and metal oxides. Here, we investigate a catalytic mechanism for the dehydrogenation of butane on single-layer, metal-free graphene using a combination of ab initio quantum chemical calculations and Adsorption Microcalorimetry. Dispersion-corrected Density Functional Theory (DFT) is employed to calculate transition states and energy minima that describe the reaction pathways connecting butane to the two possible products, but-1-ene and but-2-ene. The deprotonations occur with moderate energy barriers in the 0.54 eV - 0.69 eV range. A strong agreement is observed between the results of the adsorption energies calculated by DFT (0.40 eV) and the measured differential heat of adsorption of n-butane on graphitic overlayer. We conclude that the active-site for this catalytic reaction is a metal-free graphene vacancy, created by removing a carbon atom from a single-layer graphene sheet.
Sponsorship
EPSRC (1130022)
Embargo Lift Date
2025-03-29
Identifiers
External DOI: https://doi.org/10.1016/j.jcis.2022.03.128
This record's URL: https://www.repository.cam.ac.uk/handle/1810/335482
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