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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

Published online by Cambridge University Press:  29 January 2019

Fatima Jalid ,
Tuhin S. Khan  and
M. Ali Haider
Fatima Jalid
Affiliation:
Renewable Energy and Chemicals Laboratory, Department of Chemical Engineering, Indian Institute of Technology Delhi, Hauz Khas, Delhi, 110016, India Department of Chemical Engineering, National Institute of Technology Srinagar, Srinagar, Jammu and Kashmir 190006, India
Tuhin S. Khan*
Affiliation:
Renewable Energy and Chemicals Laboratory, Department of Chemical Engineering, Indian Institute of Technology Delhi, Hauz Khas, Delhi, 110016, India
M. Ali Haider*
Affiliation:
Renewable Energy and Chemicals Laboratory, Department of Chemical Engineering, Indian Institute of Technology Delhi, Hauz Khas, Delhi, 110016, India
*
Address all correspondence to Tuhin S. Khan and M. Ali Haider at tuhinsk@iitd.ac.in and haider@iitd.ac.in
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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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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Type
Research Letters
Information
MRS Communications , Volume 9 , Issue 1 , March 2019 , pp. 107 - 113
Copyright
Copyright © Materials Research Society 2019 

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Footnotes

*

Equal first author contribution.

References

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