Hydride Transfer versus Deprotonation Kinetics in the Isobutane–Propene Alkylation Reaction: A Computational Study

[Image: see text] The alkylation of isobutane with light alkenes plays an essential role in modern petrochemical processes for the production of high-octane gasoline. In this study we have employed periodic DFT calculations combined with microkinetic simulations to investigate the complex reaction m...

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Julkaisussa:ACS Catal
Päätekijät: Liu, Chong, van Santen, Rutger A., Poursaeidesfahani, Ali, Vlugt, Thijs J. H., Pidko, Evgeny A., Hensen, Emiel J. M.
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: American Chemical Society 2017
Linkit:https://ncbi.nlm.nih.gov/pmc/articles/PMC5716443/
https://ncbi.nlm.nih.gov/pubmed/29226012
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acscatal.7b02877
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