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In-silico screening of Pt-based bimetallic alloy catalysts using ab initio microkinetic modeling for non-oxidative dehydrogenation of ethanol to produce acetaldehyde

  • Fatima Jalid (a1) (a2), Tuhin S. Khan (a1) and M. Ali Haider (a1)

Abstract

Ab initio microkinetic modeling was performed to study ethanol conversion to acetaldehyde on Pt-based bimetallic alloys in a non-oxidative environment. Alloying Pt with Au, Ag, Cu, Co, Ni, Zn, Cd, Al, Ga, In, Tl, Ge, Sn, Pb, As, and Sb showed an increase in product turnover by at least an order of magnitude compared with Pt at 423 K. This was correlated to the increased stabilization of CH3CHO species over these alloys. Among the alloy candidates; Pt3Cu, Pt3Zn, Pt3Ga, Pt3Ge, Pt3Sb, and Pt3Pb were found to be more active than Pt.

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Corresponding author

Address all correspondence to Tuhin S. Khan and M. Ali Haider at tuhinsk@iitd.ac.in and haider@iitd.ac.in

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Equal first author contribution.

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References

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