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Computational Methods in Catalysis and Materials Science. An Introduction for Scientists and Engineers. Edition No. 1

  • ID: 2179844
  • Book
  • January 2009
  • 472 Pages
  • John Wiley and Sons Ltd
This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.
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METHODOLOGY
DFT-Periodic Functional Theory
Car-Parinello Dynamics
Hartee-Fock Correlations
Multiscale Coarse Graining Approaches in Molecular Dynamics
Molecular Dynamics, Diffusion
Reactive Force Fields
Equilibrium Monte Carlo Methods, Zeolites
Kinetic Monte Carlo
CATALYSIS AND MATERIALS SCIENCE APPLICATIONS
NMR Methods
XAS Spectroscopy Applied to Oxides
XAS Spectroscopy Applied to Surfaces
Vibrational Spectroscopy;
Application Zeolites
Surface Catalytic Reactivity, Metals
Surface Catalytic Reactivity, Zeolites
Scanning tunneling microscopy and spectroscopy simulations reaching chemical sensitivity
Excited States (DFT)
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Philippe Sautet Ecole Normale Supérieure de Lyon and CNRS, Lyon,.

Rutger A. van Santen Eindhoven University of Technology, Department of Chemical Engineering and Chemistry, Eindhoven, The Netherlands.
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