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

Chemical Science
Shenjun ZhaJinlong Gong

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...Continue Reading

References

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Citations

Dec 6, 2019·Chemical Record : an Official Publication of the Chemical Society of Japan ... [et Al.]·Guowei WangChunyi Li
Jan 5, 2021·Physical Chemistry Chemical Physics : PCCP·Peng Wang, Thomas P Senftle
Jan 26, 2021·Chemical Society Reviews·Sai ChenJinlong Gong
Feb 18, 2021·Chemical Society Reviews·Yalan WangDe Chen
Mar 22, 2021·Journal of Colloid and Interface Science·Yansu WangZhong-Yong Yuan
Jun 15, 2021·Chemical Science·Stephen C PurdyJeffrey T Miller
Dec 10, 2021·Journal of the American Chemical Society·Liang QiAlexis T Bell

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Methods Mentioned

BETA
X-ray

Software Mentioned

Vienna ab initio simulation package ( VASP )

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