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We are interested in Porous materials with well-controlled structures such as metal-organic frameworks (MOFs), Zeolites and Silicates which are extremely useful because of their ability to recognize and discriminate between adsorbed guest molecules (gas, vapoors etc.). This leads to applications of porous materials in adsorption separations, energy storage and catalysis. In depth, we are researching on understanding both adsorption and diffusion of guest molecules (gas, vapours etc.) and different transport properties involving these porous materials. Similarly, the flexibility of the host framework with respect to the adsorption of guest molecules and other stimuli such as temperature and pressure.
DUT-49
MIL-100(Cr)
ALFFIVE-Ni
NbOFFIVE
Most of the promising porous materials are being employed as either adsorbent or catalysts in industry were discovered by experimental trial-and-error methods rather than a true rational design. Therefore, the combined effect of computational and experimental methods is necessary to meet the challenges in this field. The typical adsorbent and/or catalyst has been using in many of the industrial processes are carbonaceous and/or silicates, however these materials have economic advantages due to low synthesis cost. In last two decades, the organic-inorganic hybrid materials has proven great interest in terms of its performance. This new class of material have shown great interest by most of the material scientist, Metal-Organic Frameworks (MOFs) are porous coordination polymers which combine the diverse architectures of coordination chemistry with porous properties relevant to materials science, leading to novel solids targeted for societally relevant applications.
Highlights of Interests :-
--> Molecular Modelling for Adsorption & Diffusion of Gases/vapours on Porous Solids (MOFs, COFs, Zeolites, Silicates etc.) and the structural dynamics of host during adsorption and/or with external stimuli (Pressure, Temperature etc.)
--> Synergy between Simulation and Experiments:Tuning the chemical/structural features of existing materials and predicting novel architecture for targeted applications
--> Exploring Guest-Host Interaction for supramolecular structure using Advanced Computational Chemistry tools
--> Prediction of reaction mechanism those involving heterogeneous catalysts using Density Functional Theory (DFT)
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