Research Projects

To address the drastic climate change caused by increased CO₂ emission in the atmosphere, there is an urge to develop new-age materials that cumulatively captures and converts CO₂ into a higher value-added product (VAP). As per the recent report by Inter-governmental Panel on Climate Change, an international climate control forum, there is a 1.5% increase of CO₂ in the atmosphere and accounted for a total of 37.5 gigatons in 2018. Furthermore, the most central points discussed at the recent climate change conference in Paris about reducing CO₂ from greenhouse gas emissions. Henceforth, the following work will be focused on studying the design and development of supported ionic liquid phase catalysts (SILPC), which are more suitable for the electrochemical reduction of CO₂. Recently, our group has published articles (Chemosphere & JElecChemSoc) related to this field. Notably, we identified suitable electrode-electrolyte interface models more suitable for CO₂ activation and conversion. In the current scenario, ILs-incorporated composite materials are receiving widespread attention in catalysis, sensors, separation, and conversion of CO₂ into eco-friendly materials. Systematic prediction of a series of interfacial effects at nanoscale material is tough on the experimental side. In contrast, recent advancements in computational techniques can get a clear picture of the microscopic site and identify suitable catalysts for task-specific applications. The rationalization behind selecting metal-supported material is due to high surface density, non-corrosive nature, and a wider range of electrochemical windows. It is well known that organic/inorganic hybrid materials have a better synergistic effect than other pure metal catalysts. The identified composite materials will be a potential candidate for electrochemical CO₂ reduction reaction (CO₂RR), which can provide a greener approach for a better future. Therefore, designing stable, efficient, less corrosive, and recyclable composite materials are needed for the conversion of CO₂ from the atmosphere. To shed more light into the adsorption mechanism and activation of CO₂ at the interface, the first-principles simulation techniques are valuable tools to study the microscopic mechanisms and site-selective adsorption at the composite materials. In addition, how the incoming gas molecules react with our designed composites (i.e., IL@Au(111)) will be studied. Finally, we aim to study the reactivity of the gas molecules at both the gas phase and SILPC. The outcome of this proposal gives a valuable direction to synthesize and characterize the new age composite materials, which are SILPC for efficient conversion of CO₂ into VAP. This study also provides microscopic information at the interface. These findings will help to understand the role of interfacial interaction of complexes in chemistry and material sciences for the further development of new generation materials for eco-friendly environmental applications.