Research

Our  main goal is to design various porous materials for societal applications by utilizing powerful Computational Chemistry tools and further validate it with experimental collaborations with minimal cost. 

Metal-Organic Framework: MOF, crystalline hybrid materials, where inorganic nodes are linked through polytopic organic moieties to give three dimensional, porous frameworks, show promise for applications such as catalysis, biomedicine, adsorption and separation, among others.  In the last 2 decades, major developments in the field of MOF focused on the development of materials with high surface area and large pores rather than molecular sieves with rigid or flexible small pores apertures. (Ultra)microporous MOFs, the latest category of porous solid-state material exhibiting pore aperture sizes below 6 Å, are promising candidates as compared to the conventional zeolite and activated carbons to achieve challenging separation such as carbon capture, olefin/paraffin, linear/branched alkanes, Xenon/Krypton, etc.

Computational high-throughput screening approaches have been employed to assess the adsorption/separation performances of this class of materials. This exploration evidences that a few of the MOFs are predicted to show extremely high CO2/CH4 and CO2/N2 adsorption selectivities that exceed the value currently reported for conventional adsorbents and most of the MOFs reported so far. In addition to this, we explored MOF for CO2 capture at wet condition, acetic acid removal for cultural heritage conservation at museums, energy-efficient dehydration of gases and vapors, and H2S removal from petrochemical pipelines. 

We applied a combined experimental and computational strategy to design new MOF materials, additionally characterized some of the unanswered questions regarding this porous solids. For instance, adsorption induced switching transitions of MOFs have revealed unexpected adsorption phenomena pointing towards new horizons for adsorption-based technologies. However, an increasing uptake with pressure is the common feature of isothermal gas adsorption phenomena. In contrast, we observed a new phenomenon of adsorption transitions in isotherms of a MOF with very high porosity showing unprecedented negative gas adsorption (NGA) caused by spontaneous desorption of gas during pressure increase in a defined temperature and pressure range . We anticipate our findings to be the basis for new technologies using NGA capable frameworks for pressure amplification in micro- and macroscopic system engineering. Besides the new adsorption phenomena these MOF has wide variety of application in heterogeneous catalysis and bio-medical applications. These hybrid materials have potential to outperform most of the existing nano-porous materials if we tune properly its structural properties.