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Issue 18, 2016
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Understanding oxidative dehydrogenation of ethane on Co3O4 nanorods from density functional theory

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Abstract

Co3O4 is a metal oxide catalyst with weak, tunable M–O bonds promising for catalysis. Here, density functional theory (DFT) is used to study the oxidative dehydrogenation (ODH) of ethane on Co3O4 nanorods based on the preferred surface orientation (111) from the experimental electron-microscopy image. The pathway and energetics of the full catalytic cycle including the first and second C–H bond cleavages, hydroxyl clustering, water formation, and oxygen-site regeneration are determined. We find that both lattice O and Co may participate as active sites in the dehydrogenation, with the lattice-O pathway being favored. We identify the best ethane ODH pathway based on the overall energy profiles of several routes. We identify that water formation from the lattice oxygen has the highest energy barrier and is likely a rate-determining step. This work of the complete catalytic cycle of ethane ODH will allow further study into tuning the surface chemistry of Co3O4 nanorods for high selectivity of alkane ODH reactions.

Graphical abstract: Understanding oxidative dehydrogenation of ethane on Co3O4 nanorods from density functional theory

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Publication details

The article was received on 04 Apr 2016, accepted on 20 May 2016 and first published on 20 May 2016


Article type: Paper
DOI: 10.1039/C6CY00749J
Citation: Catal. Sci. Technol., 2016,6, 6861-6869
  • Open access: Creative Commons BY license
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    Understanding oxidative dehydrogenation of ethane on Co3O4 nanorods from density functional theory

    V. Fung, F. (. Tao and D. Jiang, Catal. Sci. Technol., 2016, 6, 6861
    DOI: 10.1039/C6CY00749J

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