Reactive force-field heterogeneous catalysis

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. ...

A Reaxff Reactive Force-field for Proton Transfer Reactions in Bulk Water and its Applications to Heterogeneous Catalysis... 

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