Research

Atmospheric CO2 levels are rising continuously and have reached ~428 ppm. The point sources, such as power plants, cement and steel industries and transportation of mobile sources, are the major contributors to the CO2 emissions. Instead of capturing CO2 from the exit of the point sources, the direct air capture (DAC) technique is developed to extract large quantities of CO2 directly from the air. Among various options investigated for DAC, the solid sorbent-based adsorption evolved as a promising technology. Over the past 20 years, extensive efforts have been invested to discover promising novel adsorbents for these applications. More than a hundred thousand solid sorbents (zeolites, metal-organic frameworks, etc.) have been synthesised. 

Metal organic frameworks (MOFs) emerged as drug delivery systems due to their unique structural and physicochemical properties, including high porosity, tunable pore size, large surface area, and chemical versatility. These features allow for high drug loading, controlled and stimuli-responsive release, and the possibility of post-synthetic modifications to improve therapeutic performance. Major challenges include ensuring biocompatibility, controlling degradation behaviour, and addressing uncertainties related to long-term toxicity. In addition, there is a lack of systematic frameworks to guide the early selection of safe and effective MOFs and to integrate computational predictions with experimental validation. This work addresses discovery of biocompatible MOF synthesis, modification, and computational modelling of drug loading and release kinetics by data-guided toxicity screening strategies.  

The storage of gaseous fuels such as hydrogen and methane represents a critical bottleneck in advancing sustainable automobile and power generation technologies, primarily due to their high diffusivity and flammability. Our research aims to design, synthesize, and computationally screen advanced porous materials with tailored pore structures and surface functionalities capable of achieving high volumetric and gravimetric storage capacities under safe and practical conditions. These efforts are directed toward developing efficient, compact, and safe storage systems that facilitate the large-scale transport and utilization of clean energy fuels.

Metal–organic frameworks (MOFs), are crystalline porous materials composed of metal ions (Zn²⁺, Co²⁺) coordinated with organic linkers. MOFs are the most widely studied, demonstrating exceptional surface area, crystallinity, and thermal and chemical stability. Their tunable porosity and structural versatility make MOFs promising for applications in gas storage, separation, catalysis, and adsorption, particularly for the removal of organic pollutants and dyes such as methyl orange, rhodamine B, and methylene blue, outperforming conventional porous materials due to their high stability and functional adaptability. In this work, we synthesize and characterize the novel MOFs and analyze the properties computationally.