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Issue 16, 2018
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Identification of Pt-based catalysts for propane dehydrogenation via a probability analysis

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Abstract

The intrinsic errors due to functionals are always a concern on the reliability of the predicted catalytic performance by density functional theory. This paper describes a probability-based computational screening study, which has successfully identified an optimal bimetallic alloy (Pt3In) for the propane dehydrogenation reaction (PDH). Considering DFT uncertainty, Pt3In was found to have an activity comparable to that of pure Pt and Pt3Sn. Meanwhile, Pt3In shows a considerable improvement in the propylene selectivity compared with pure Pt. After a complete and progressive potential energy, free energy and microkinetic analysis, Pt3In was discovered to show a great balance between activity and selectivity and reach a maximum propylene formation performance. The first dehydrogenation step was found to be the rate-controlling step on most of the facets. Apart from separating Pt atoms and covering the low coordinated step Pt atoms, the role of In can also be attributed to an apparently increasing electron transfer from In to Pt. The adsorption energies of propylene that play a key role in selectivity and activity were correlated with the d-band center, which can be used to tune a more precise PtIn ratio for the PDH reaction in the future.

Graphical abstract: Identification of Pt-based catalysts for propane dehydrogenation via a probability analysis

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Publication details

The article was received on 18 Feb 2018, accepted on 12 Mar 2018 and first published on 26 Mar 2018


Article type: Edge Article
DOI: 10.1039/C8SC00802G
Citation: Chem. Sci., 2018,9, 3925-3931
  • Open access: Creative Commons BY-NC license
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    Identification of Pt-based catalysts for propane dehydrogenation via a probability analysis

    S. Zha, G. Sun, T. Wu, J. Zhao, Z. Zhao and J. Gong, Chem. Sci., 2018, 9, 3925
    DOI: 10.1039/C8SC00802G

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