Our group has developed catalysts for direct C-H activation in the absence of directing groups. The methodology is designed to align closely with commercial applications, emphasizing zero waste and atom economy, while achieving exceptional yields. This groundbreaking research extends to continuous, ordered C-H activation of arenes, yielding multi-alkylated products that promote sustainability and support atom economy.

We are also working on the heterogeneous Fe-C catalysts for coupling reactions of aryl halides in green solvents like water. The schemes developed are specific to the desired products, yielding C-C and C-N coupled products at high yields. The catalyst superiority is such that it also incorporates ammonia to form aniline derivatives from aryl halides giving accessibility to new and exciting organic molecules.

Expanding the scope of our investigation, the researchers are also exploring the catalytic capabilities of Fe-C in C—C cross-coupling reactions. These reactions involve the combination of formaldehyde with various alcohols, such as methanol, ethanol, and propanol, leading to the formation of ethanol, propanol, and butanol, respectively. This diversification of product outcomes showcases the versatility of Fe-C as a catalyst, with the potential to yield a range of valuable chemical compounds.

Our research group is focused on advancing C-N cross-coupling reactions, specifically in developing efficient catalysts for the direct monoarylation of commercial-grade aqueous ammonia with aryl chlorides. Our work aims to achieve high selectivity and yield under mild conditions, providing a cost-effective and sustainable approach for the synthesis of aryl amines, which are valuable intermediates in pharmaceuticals, agrochemicals, and material sciences.

Our group is at the forefront of CO₂ reduction research, focusing on developing efficient catalysts and methodologies for sustainable carbon reduction. We have examined the catalytic performance of iron carbide using the Density Functional Theory (DFT) methods. Iron carbide emerges as an excellent catalyst, showcasing remarkable efficiency in converting CO2 into C1 products, including formic acid (HCOOH), formaldehyde (HCHO), methanol (CH3OH), and methane (CH4). Moreover, through periodic density functional theory (DFT) studies, we have demonstrated the exceptional catalytic performance of Fe₂C catalysts in CO₂ hydrogenation, favoring the formation of alkanes, alkenes, and alcohols via C–C cross-coupling.

Leveraging machine learning (ML), we have screened over 284,000 metal pincer complexes based on condensed Fukui functions, accelerating the identification of high-performing catalysts like Mn, Fe, Co, and Ni pincer systems. Our work on Mn(I)PNN pincer complexes highlights their ability to convert CO₂ to methanol under mild, additive-free conditions, with some catalysts achieving unprecedented turnover frequencies. Similarly, Fe(II)PNN and Fe(II)NNN pincer complexes have been computationally evaluated, demonstrating energy-efficient pathways for methanol production in aqueous media.

A significant portion of our research is dedicated to CO2 capture, using covalent organic frameworks and Pincer Complexes. Our studies evaluate CO₂ adsorption capacity, selectivity, and the thermodynamics of adsorption processes by employing computational techniques. The goal is to decipher the Structure-Activity relationship (SAR) and optimize materials for direct air capture and industrial applications. We focus on interaction energies, experimental correlation, along with dual descriptor calculations to offer key insights into SAR of COFs for CO2 capture. Furthermore, we strive for the understanding of how aromatic functionalities impact the catalytic activity of Mn(I)NNN pincer complexes, guiding the design of more efficient catalysts for CO₂ utilization.

Our group is working on developing efficient and durable catalysts for electrocatalytic N₂ reduction (ENRR), a key strategy for sustainable ammonia production. ENRR faces challenges such as poor N₂ adsorption on catalyst surfaces and low solubility in aqueous electrolytes. To overcome these, we use a combined approach of experiments and density functional theory (DFT) calculations.

Our recent studies on boron-doped strontium titanate (BSTO) show that introducing electron-deficient Lewis acid sites enhances N₂ adsorption and activation while suppressing unwanted hydrogen evolution. These findings provide valuable insights for designing better catalysts to improve ammonia production efficiency.