Executive Summary : | The increasing CO2 emissions in the atmosphere have led to a need for new materials that capture and convert CO2 into a higher value-added product (VAP). The Inter-governmental Panel on Climate Change reported a 1.5% increase in CO2 in 2018, accounting for 37.5 gigatons. The focus of this work is on studying the design and development of supported ionic liquid phase catalysts (SILPC) for electrochemical CO2 reduction. Recent advancements in computational techniques can help identify suitable catalysts for task-specific applications. Metal-supported materials are chosen due to their high surface density, non-corrosive nature, and wider range of electrochemical windows. Organic/inorganic hybrid materials have a better synergistic effect than pure metal catalysts. The identified composite materials are potential candidates for electrochemical CO2 reduction reaction (CO2RR), providing a greener approach for the future. First-principles simulation techniques are used to study the microscopic mechanisms and site-selective adsorption at the composite materials. The study also aims to study the reactivity of gas molecules at both the gas phase and SILPC. The findings will help understand the role of interfacial interaction in chemistry and material sciences for the development of new generation materials for eco-friendly environmental applications. |