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Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces
 

Summary: Identification of General Linear Relationships between Activation Energies
and Enthalpy Changes for Dissociation Reactions at Surfaces
Angelos Michaelides, Z.-P. Liu, C. J. Zhang, Ali Alavi, David A. King,*, and P. Hu
Department of Chemistry, UniVersity of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK, and School of
Chemistry, The Queen's UniVersity of Belfast, Belfast, BT9 5AG, UK
Received June 19, 2002; E-mail: daksec@ch.cam.ac.uk
Heterogeneous catalysis plays an important role in modern
society. More than 90% of the industrial scale production of
chemicals proceeds with the aid of a solid catalyst and consists of
elementary reactions at catalytic surfaces.1 The key parameter that
controls the rate of each elementary reaction step is the activation
energy. Thanks to recent computational and methodological
advances, it is now possible to determine activation energies and
reaction pathways for elementary catalytic reactions from first
principles.2 Here we present evidence for, and explain the presence
of, clear relationships between activation energies and enthalpy
changes of dissociation reactions in heterogeneous catalysis.
Calculations have been performed within the plane-wave
pseudopotential formalism of density functional theory (DFT).3
With this approach we have determined transition and final state

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry