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Russian Chemical Bulletin

, Volume 63, Issue 12, pp 2585–2590 | Cite as

Quantum chemical simulation of the C-C bond cleavage in a propionic acid molecule on small palladium clusters

  • R. S. Shamsiev
  • I. E. Sokolov
  • V. R. Flid
Full Articles

Abstract

The C-C bond cleavage in a propionic acid molecule on the surface of Pd n clusters (n = 4, 6, 8, 9) was simulated by the density functional theory with the PBE functional. Energetically preferable states of the metal clusters were found. Activation parameters of the cleavage process were calculated. The influence of the cluster size and the accessibility of Pd atoms for coordination on the activation parameters was determined.

Key words

density functional theory PBE functional palladium clusters deoxygenation of carboxylic acids C-C bond cleavage 

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Copyright information

© Springer Science+Business Media New York 2014

Authors and Affiliations

  1. 1.M. V. Lomonosov Moscow State University of Fine Chemical TechnologiesMoscowRussian Federation

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