I want to model a reaction between solid state catalysts of a core-shell system for example Fe3O4@MnO2 and an alcohol for example benzyl alcohol. In this case I want to determine the activity of the reaction. Also I want to determine the reaction rate and re usability of the catalysts. Anyone with ideas on this kind of study and the appropriate software can help please.
Hello! Yes, it is possible since you can use computational tools such as Gaussian or another one reported in the literature.
If you want, I could help you in the simulation. The first step, is to know what is the active site responsible of the catalytic activity, because you have a lot of sites in the surface of the material: Fe+3, Fe+2, a mix of iron with Mn, etc etc.
After that, you could to propose a possible reaction mechanism, for this, it is important to know the distribution of the products in your reaction.
And finally, also we can include the effect of the solvent and temperature.
Reaction rate it is possible to determine using the partition functions that gives Gaussian.
In the case of reusability test, I dont know what software could help u, since reuses of catalyst always is carried out in laboratory using a lot of methodologies.
Go a head!
Regards,
Julián
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