Rutger A. van Santen

Matthew Neurock

An integrated approach to the molecular theory of reaction mechanism in heterogeneous catalysis, largely based on the knowledge among the growing theoretical catalysis community over the past half century, and covering all major catalytic systems. The authors develop a general conceptual framework, including in-depth comparisons with enzyme catalysis, biomineralisation, organometallic and coordination chemistry. A chapter dedicated to molecular electrocatalysis addresses the molecular description of reactions at the liquid-solid interphase, while studies range from a quantum-chemical treatment of individual molecular states to dynamic Monte-Carlo simulations, including the full flexibility of the many-particle systems. Complexity in catalysis is explained in chapters on self-organization and self-assembly of catalysts, and other sections are devoted to evolutionary, combinatorial techniques as well as artificial chemistry.

A Conceptual and Computational Approach

Molecular Heterogeneous Catalysis

Gabriele Centi

With its focus on catalysis and addressing two very hot and timely topics with significant implications for our future lives, this will be a white book in the field. The authority behind this practical work is the IDECAT Network of Excellence, and the authors here outline how the use of catalysis will promote the more extensive use of renewable feedstocks in chemical and energy production. They present the latest applications, their applicability and results, making this a ready reference for researchers and engineers working in catalysis, chemistry, and industrial processes wishing to analyze options, outlooks and opportunities in the field.

Rutger A. van Santen

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