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From Molecular Insights to Novel Catalysts Formulation

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Model Systems in Catalysis

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Abstract

First-principles methods can be utilized to obtain elementary step mechanisms for chemical reactions on model systems. In this chapter, we will illustrate how this molecular information can be employed to motivate novel heterogeneous catalyst formulations. We will discuss a few examples where first-principles studies on idealized model systems were utilized, along with various experimental tools, to identify alloy catalysts that exhibit improved performance in a number of catalytic processes. We will emphasize the role of molecular approaches in the formulation of these catalysts.

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Acknowledgments

We gratefully acknowledge the support of DOE-BES, Division of Chemical Sciences (FG-02-05ER15686), DOE-NETL (FC26-05-NT-42516), and NSF (CAREER: CTS-0543067).

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Authors and Affiliations

  1. Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, 48109-2125, USA

    Eranda Nikolla & Suljo Linic

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  1. Eranda Nikolla
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  2. Suljo Linic
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Correspondence to Suljo Linic .

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Editors and Affiliations

  1. Dept. Chemical Engineering, Pennsylvania State University, University Park, 16802-4400, U.S.A.

    Robert Rioux

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Nikolla, E., Linic, S. (2010). From Molecular Insights to Novel Catalysts Formulation. In: Rioux, R. (eds) Model Systems in Catalysis. Springer, New York, NY. https://doi.org/10.1007/978-0-387-98049-2_13

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