Understanding superacidity of zeolites as catalysts through experiments and modeling
Zeolites are extensively used solid acid catalysts in chemical industries. The positive correlation of catalytic activity with acidity(strength and concentration) has been well proven in liquid acids and the same has been demonstrated in zeolites and other solid acids. Acid catalysed reactions are promoted at higher strengths and concentrations of acid sites in the catalysts. Zeolites have well defined aluminosilicate structures, which can be tuned by varying the composition. Therefore it’s highly rewarding to explore zeolite compositions which possess superacidity and higher concentrations of acidic protons than the commercially available ones.
Catalytic activity is often seen to be a function of intrinsic acid strength, and the acidic strength is measured experimentally using NH3 adsorption, NMR and other methods. The idea is to develop UNIFAC models and initialise the parameters using GCM methods from the experimental NH3 adsorption data available in the literature. Similar to the adsorbent studies, sub-routines will be developed for scanning hypothetical zeolite configurations and narrowing down to an optimum one with superior acidic properties. All the computational results will have to be validated with necessary experiments. Computational platform: MATLAB