Molecular Heterogeneous Catalysis: A Conceptual And Computational Approach

An integrated approach to the molecular theory of reaction mechanism in heterogeneous catalysis, derived from the recent advances in the growing field of theoretical catalysis. The authors develop a general conceptual framework for understanding catalysis and present in-depth comparisons between heterogeneous catalytic systems with those found in enzyme catalysis, biomineralization, organometallic chemistry and coordination chemistry. They describe the mechanistic features that control different catalytic materials and systems, such as metals, bimetallics, zeolites, metal oxides, metal sulfides and molecular complexes. The emerging field of electrocatalysis for fuel cells and electrochemical conversion processes is also introduced and compared with classical heterogeneous catalysis. The book presents the results from a broad range of computation methods, including ab initio quantum mechanical approaches, Monte Carlo methods and molecular dynamics. Finally, complexity in catalysis is explained in chapters on self-organization and self-assembly of catalysts, while the final section are devoted to evolutionary, combinatorial techniques as well as artificial chemistry.

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.