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Pure Appl. Chem.
76(12), 2069-2083, 2004
Pure and Applied
Vol. 76, Issue 12
Chemical reactions at surfaces and interfaces from first principles:
Theory and application
Department of Chemistry, University of Cambridge,
Cambridge, CB1 2EW, UK
Abstract: The last decade has seen rapid expansion and development
in the field of density functional theory (DFT) simulation on the complex
chemical processes that occur at surfaces and interfaces. The understanding
of the phenomena in surface science and heterogeneous catalysis has
benefited tremendously from these quantum mechanic calculations. This
article reviews current progress in the theory of reactions on surfaces,
in particular, those relevant to the barrier and the active site of
surface reactions. Two representative reactions, namely, NO dissociation
and CO oxidation, are selected to illustrate how these theoretical concepts
are applied to understand catalytic reactions. Here, the pathways and
energetics of these reactions under various catalytic conditions are
described in detail, and the understanding of the reactions is generalized.
It is concluded that DFT-based methods can be well applied to catalysis
to understand the electronic structure of chemical processes and to
elucidate mechanisms of complex surface reactions.
[full text - pdf 457KB]
* Pure Appl. Chem. 76,
2051-2099 (2004). A collection of invited, peer-reviewed articles
by the winners of the 2004 IUPAC Prize for Young Chemists.
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