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Issue 10, 2008
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In-silico investigations in heterogeneous catalysis—combustion and synthesis of small alkanes

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Abstract

In this critical review, we cover first-principles density functional calculations relevant to alkane oxidation and synthesis over transition metal catalysts. For oxidation, we focus upon Pt, Rh, Pd and Ni surfaces, while for synthesis we consider Co, Ru, Fe and Ni. Throughout, we emphasise the insight to be gained by thinking of each kind of reaction as the inverse of the other, with the directionality determined simply by the choice of metal catalyst and the reaction conditions. We highlight particularly the role of low-coordination sites (steps, kinks, etc.) and the emerging consensus over the importance of the formyl intermediate in facilitating the rate-determining step (249 references).

Graphical abstract: In-silico investigations in heterogeneous catalysis—combustion and synthesis of small alkanes

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Publication details

The article was received on 16 Jun 2008 and first published on 08 Sep 2008


Article type: Critical Review
DOI: 10.1039/B719149A
Citation: Chem. Soc. Rev., 2008,37, 2274-2309
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    In-silico investigations in heterogeneous catalysis—combustion and synthesis of small alkanes

    O. R. Inderwildi and S. J. Jenkins, Chem. Soc. Rev., 2008, 37, 2274
    DOI: 10.1039/B719149A

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