Heterogeneous catalysis involving cluster complexes

Many heterogeneously catalyzed reactions are performed using metal particles dispersed on oxide supports, commonly on alumina or silica but also many others, including transition metal and rare earth metal oxides. Metal clusters have interesting reactions with or at the surfaces of such oxide materials. It has recently been shown that the oxide surface is actually a good medium for the synthesis of 

The field of catalysis by use of metal clusters is undergoing an impressive renaissance. The interdisciplinary aspects of large clusters and colloids and of free and 

Catalysis and Dynamics and Physical Properties of Metal Clusters Edited by P. Braunstein, L. A. Oro P. R. Raithby Copyright WILEY-VCH Verlag GmbH, D-69469 Weinheim (Federal Republic of Germany), 1999 

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Figure 3.3 ReaxFF reactive force fields are developed to reproduce DFT data for complex chemical reactions, such as heterogeneous catalysis. In the top panel, a comparison of a calculated ReaxFF reaction energy profile (dashed line) is compared to the corresponding DFT results (solid line) for a model catalytic reaction, CH4 + O2 ->CH20 + H2O on a small V4O10 cluster. The method allows modelling of complex chemical reactions on picosecond or longer time-scales to be carried out for large simulation cells involving thousands of atoms or more under realistic temperature and pressure conditions. The lower panel shows a snapshot from a simulation of VO c catalysis of complex hydrocarbons using a force field for hydrocarbon catalysis on vanadium oxide surfaces. ...

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