Show simple item record

dc.contributor.authorXiao, Ling
dc.contributor.authorMa, Fang
dc.contributor.authorZhu, Yi-An
dc.contributor.authorSui, Zhi-Jun
dc.contributor.authorZhou, Jing-Hong
dc.contributor.authorZhou, Xing-Gui
dc.contributor.authorChen, De
dc.contributor.authorYuan, Wei-Kang
dc.description.abstractMicrokinetic analysis combined with the results obtained from density functional theory calculations has been performed to examine the catalytic activity and selectivity of Pt-based core-shell alloy catalysts for propane dehydrogenation. Calculated results indicate that substitution of 11 late transition metals for the core region of Pt nanoparticles would significantly modify the electronic structure of the surface Pt atoms through the strain effect and charge transfer. The core-shell catalysts are found to have less negative propylene adsorption energies and higher activation energies for the dehydrogenation reactions than Pt, thus giving rise to a lower catalytic activity and a higher selectivity toward propylene. Linear chemisorption energy and transition state energy scaling relations hold very well in the present work, and the adsorption energy of propylene is identified to be a good descriptor to represent the overall kinetics. The scaling relations also suggest that a higher catalyst selectivity toward propylene can only be achieved at the expense of a lower catalytic activity for propane dehydrogenation. If a compromise is made between catalytic activity and catalyst selectivity, Co@Pt is proposed to be the best core-shell catalyst for propane dehydrogenation.nb_NO
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internasjonal*
dc.titleImproved selectivity and coke resistance of core-shell alloy catalysts for propane dehydrogenation from first principles and microkinetic analysisnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.source.journalChemical Engineering Journalnb_NO
dc.description.localcode© 2018. This is the authors’ accepted and refereed manuscript to the article. Locked until 29.9.2020 due to copyright restrictions. This manuscript version is made available under the CC-BY-NC-ND 4.0 license
cristin.unitnameInstitutt for kjemisk prosessteknologi

Files in this item


This item appears in the following Collection(s)

Show simple item record

Attribution-NonCommercial-NoDerivatives 4.0 Internasjonal
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivatives 4.0 Internasjonal