Handbook of Heterogeneous Catalysis 2008
DOI: 10.1002/9783527610044.hetcat0089
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Modeling of Structures and Reactivity of Solid Catalysts

Abstract: IntroductionComputer modeling tools are now well established in modeling catalytic systems and processes. In particular, they allow us to model catalyst and active-site structures, as well as reaction intermediates and mechanisms. This chapter focuses on their application to inorganic catalytic materials, in particular microporous materials and metal oxides. Especially, modeling of the structure at the atomic level of catalytic materials and of their surfaces is emphasized. The challenging question of unraveli… Show more

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