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Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis : Understanding Chemical Reactivity - F. Ruette

Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis

Understanding Chemical Reactivity

By: F. Ruette (Editor)

Hardcover Published: 29th February 1992
ISBN: 9780792315438
Number Of Pages: 374

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The development of "high-tech" materials in contemporary industries is deeply related to a detailed understanding of specific surface properties of catalysts which make particular reactions possible. But this understanding presupposes that there exists a body of theory capable of explaining situations not easily accessible to experimental methods and of relating experimental findings among themselves and with theoretical constructs. For these reasons, theoretical developments in surface physics and surface chemistry of transition metal compounds have been of paramount importance in promoting progress in catalysis, electronic devices, corrosion, etc. Although a great variety of spectroscopic methods for analyzing solids and surfaces at molecular scale have been introduced in recent years, nevertheless, many questions about the adsorption sites and intermediates, the effect of promoters, the poisoning of active sites, the nature of segregation of impurities, the process of surface reconstruction, the mechanisms of reactions, etc. have remained unanswered simply because of the great complexity of surface phenomena. It is in this sense that quantum mechanical method- combined with experimental data - may shed some light on the microscopic properties of new surface materials.

A generalized valence bond view of chemisorption and reactions on transition metal surfaces, T.H. Upton, P.A. Stevens; A cluster model for reactions on transition metal surfaces, U. Wahigren, P. Siegbahn; Interaction of transition metal clusters with atoms, molecules and surfaces, D.E. Ellis et al; Density functional theory in the context of local scaling transformations and its prospects for applications in catalysis, E.S. Kryachko et al; Model Hamiltonian to adsorption theory, G. Doyen, D. Drakova; Application of MINDO to adsorption and catalysis, G. Blyholder; Semi-empirical quantum chemical studies of catalysis, S. Beran, Z. Sianina; Reaction energetics on transition metal surfaces - a bond-order conservation approach, E. Shustorovich; Quantum mechanical calculations of chemical interactions on transition metal surfaces, F. Ruette et al.

ISBN: 9780792315438
ISBN-10: 079231543X
Series: Understanding Chemical Reactivity
Audience: General
Format: Hardcover
Language: English
Number Of Pages: 374
Published: 29th February 1992
Publisher: Springer
Country of Publication: NL
Dimensions (cm): 23.39 x 15.6  x 2.24
Weight (kg): 0.72

Earn 678 Qantas Points
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