The Quantum Chemistry of Transition Metal Surface Bonding and Reactivity

The Quantum Chemistry of Transition Metal Surface Bonding and Reactivity 

Increased capabilities of computational hardware have made possible impressive advances in the development and implementation of quantum-chemical computational tools. Current possibilities of studying computationally complex chemical systems with chemically relevant accuracy have made it an invaluable technique that complements experimental methods. In surface science and computational catalysis, this is in particular the case for calculations based on density functional theory (DFT) electronic structure calculations [1-5]. The large body of detailed experimental surface science results of adsorption and surface reactivity at molecular or atomic level [6, 7] has given a great impetus to the theoretical studies that we review. 

On the basis of the results of computational quantum-chemical studies, this chapter presents an introductory review of our current understanding of the electronic basis of adsorbate chemisorption and activation on transition-metal 

In the first sections of this chapter, we discuss the nature of the surface chemical bond of adsorbed atoms and molecules. Computational access to the transition states of surface reactions has given reactivity rules of surface reactions, which we discuss in later sections deahng with adsorbate bond activation and formation. 

The details of the DFT electronic structure calculations and their hmitations are not explicitly referred to. These have been discussed extensively elsewhere [1-5, 7, 8]. Focus is on the evaluation of the results of such calculations to provide a framework for an understanding of chemical bonding features that underpin surface reactivity phenomena. 

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I 70 The Quantum Chemistry of Transition Metal Surface Bonding and Reactivity 10.3.2... 

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