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Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

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Abstract

Ab initio thermodynamics and first-principles microkinetic simulations have become standard tools in research on model catalysts. Complementing dedicated in situ experiments these techniques contribute to our evolving mechanistic understanding, in particular of a reaction-induced dynamical evolution of the working catalyst surface. This topical review surveys the methodological foundations and ongoing developments of both techniques, and specifically illustrates the type of insights they provide in the context of in situ model catalyst studies. This insight points at substantial deviations from the standard picture that analyzes catalytic function merely in terms of properties of and processes at active sites as they emerge from a crystal lattice truncation of the nominal catalyst bulk material.

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Acknowledgments

I am as ever indebted to my research group. Their creativity, curiosity, and enthusiasm for research is my daily motivation. Their diligence, unselfishness and idealism is the imperative to never lower the pace. I also gratefully acknowledge my temporary second home, the SUNCAT Center at Stanford University. Spending a sabbatical in this stimulating environment has been ideal to assemble the thoughts for this review.

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  1. Chair for Theoretical Chemistry and Catalysis Research Center, Technical University Munich, Lichtenbergstr. 4, 85747, Garching, Germany

    Karsten Reuter

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Reuter, K. Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis. Catal Lett 146, 541–563 (2016). https://doi.org/10.1007/s10562-015-1684-3

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