Theoretical Study of Deoxygenation of Esters on Small Pt–Sn Intermetallic Clusters

D. E. Zavelev*, G. M. Zhidomirov, M. V. Tsodikov

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Abstract: The mechanisms of reactions occurring during deoxygenation of esters on Pt and intermetallic Pt–Sn catalysts (hydrodeoxygenation (stepwise and concerted mechanisms); reactions starting with C–C, C–O, or C–H bond cleavage or simultaneous cleavage of C–O and C–H bonds; and ester pyrolysis) were studied by the density functional theory. The computations showed that on Pt and Pt–Sn intermetallics with low tin contents, the activation barriers of reactions occurring without carbon mass loss on formation of carbon oxides and methane were comparable to the activation barriers of cracking reactions leading to this loss. As the Sn content in the intermetallics increased, the activation barriers increased significantly for the cracking reactions, but insignificantly for the reactions occurring without carbon mass loss. This probably explains the observed high selectivity of Pt–Sn (1 : 5) bimetallic catalysts in the hydrodeoxygenation of esters and triglycerides.

Original languageEnglish
Pages (from-to)1-39
Number of pages39
JournalKinetics and Catalysis
Volume61
Issue number1
DOIs
StatePublished - 1 Jan 2020
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2020, Pleiades Publishing, Ltd.

Keywords

  • density functional theory
  • deoxygenation of esters and triglycerides
  • green diesel
  • intermetallic clusters
  • platinum-tin catalysts

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