Executive Summary : | Industrialization and energy demand have led to a significant increase in global temperature due to the release of greenhouse gases (GHGs), such as methane and carbon dioxide, into the Earth's atmosphere. CH₄ and CO₂ are building blocks for valuable chemicals like alcohols, ethers, aldehydes, acids, and olefins, and research is focused on converting these feedstocks into value-added products to minimize environmental crisis. The ultimate goal is to obtain activation of CH₄ with CO₂, but these processes are complex due to their stability and inert molecules. Studies with several catalysts have reported mutual conversion of CH₄ and CO₂ at optimized reaction conditions but with poor yield. Spinel oxides (AB₂O₄) have been used for various applications, including catalysis, due to their chemical and thermal stability. Spinel ferrites (AFe₂O₄), a sub-class of spinel oxides, are magnetic materials consisting of Fe(III) and another divalent cation of transition metal or post-transition metal groups like Mn, Cu, Co, Ni, and Zn. Cations with different charges allow redox reactions within the catalyst, making reduction-oxidation cycles easier. This proposed work uses density functional theory-based calculations to study the structural, electronic, and magnetic properties of ferrite spinel to explore them as an activation catalyst for CH₄ with CO₂. The primary aim is to identify factors governing the selectivity and formation of single or multi carbon products. This includes investigating electronic and magnetic properties at active sites, detailed study of catalytic reactions pathways, and rate-determining steps. Such studies are essential for designing more efficient catalysts to activate both GHGs and promise better selectivity of desired products at milder reaction conditions. |