Surface structure and reaction dynamics

CHRISTMANN AND ERTL Surface Structure and Reaction Dynamics... 

Hirst DM (1985) Potential Energy Surfaces — Molecular Structure and Reaction Dynamics. Taylor and Francis, London, Philadelphia... 

D. M. Hirst, Potential Energy Surfaces. Molecular Structure and Reaction Dynamics , Taylor Franci.s, London, 1985,... 

The basic theories of physics - classical mechanics and electromagnetism, relativity theory, quantum mechanics, statistical mechanics, quantum electrodynamics - support the theoretical apparatus which is used in molecular sciences. Quantum mechanics plays a particular role in theoretical chemistry, providing the basis for the valence theories which allow to interpret the structure of molecules and for the spectroscopic models employed in the determination of structural information from spectral patterns. Indeed, Quantum Chemistry often appears synonymous with Theoretical Chemistry it will, therefore, constitute a major part of this book series. However, the scope of the series will also include other areas of theoretical chemistry, such as mathematical chemistry (which involves the use of algebra and topology in the analysis of molecular structures and reactions) molecular mechanics, molecular dynamics and chemical thermodynamics, which play an important role in rationalizing the geometric and electronic structures of molecular assemblies and polymers, clusters and crystals surface, interface, solvent and solid-state effects excited-state dynamics, reactive collisions, and chemical reactions. 

Impressive theoretical progress has been made in the prediction of fundamental modifications of catalyst surface structures and compositions as a function of the chemical potential of the environment in relatively simple cases (N0rskov et al., 2006 Reuter and Scheffler, 2002 Stampfl et al., 2002). This level of dynamic analysis with either single crystals or realistic polycrystalline catalyst materials has not yet been attained experimentally and certainly not in experiments with XRD under reaction conditions. There are no investigations that provide quantitative links between the phases and texture of a catalyst with its performance. All investigations discussed here can at best provide evidence relating the catalytic activity with a phase or a defect structure of a phase. 

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