ChemInform Abstract: Quantum‐Chemical Cluster Models of Acid‐Base Sites of Oxide Catalysts

Abstract

Publisher Summary This chapter focuses on the quantum-chemical cluster models of acid-base sites of oxide catalysts. It is desirable, on the one hand, that the size of such a cluster should be as small as possible to permit a sufficiently rigorous quantum-chemical description of its electron properties and the interaction with adsorbed molecules. On the other hand, the cluster should be large enough to produce both the real geometry of the whole crystal lattice of a catalyst and its electron structure, which are important for chemisorption. The numerous quantum-chemical computations carried out for such clusters have demonstrated that chemisorptions interactions are indeed sufficiently localized, even in the case of metals where maximal cooperative effects should be anticipated. Thus quantum chemistry quite unambiguously advocates the use of the local approach in describing the catalytic phenomena. The cluster approach opens the way for a direct application of quantumchemical methods to the problems of chemisorption and catalysis. Quantum chemistry has a rich experience in describing the local chemical interactions in molecular systems. Its methods are continuously refined and improved, and the computational techniques have become more and more accurate and predictive.