Abstract

Quantum-mechanical modelling of processes of importance in heterogeneous catalysis is discussed. The two standard models (molecular-cluster and supercell) are compared to embedded-cluster simulation. In particular, the Perturbed-Cluster ab-initio Hartree-Fock approach to the study of local defects in crystals [C. Pisani et al., J. Chem. Phys., 92 (1990) 7448] is considered. The basic philosophy is treated, some recent applications are presented, advantages and drawbacks with respect to standard techniques are discussed. Future developments for prospective applications to catalytic problems are outlined.

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