Rising carbon dioxide (CO₂) levels are a major driver of climate change, demanding urgent solutions to not only cut emissions but also repurpose CO₂ into useful materials [1,2]. This study tackles this challenge by creating new transition metal-based catalysts that speed up chemical reactions to convert CO₂ into valuable fuels and chemicals like methanol and formic acid. Using advanced computer simulations based on density functional theory, we carefully screen and test potential catalysts to find those that are stable, efficient, and selective for transforming CO₂. Tools like free energy diagrams help us predict how to make the process more efficient by lowering energy needs. By focusing on catalysts that work under realistic conditions, we aim to bridge the gap between lab discoveries and real-world applications. This research supports global efforts to achieve net-zero emissions, offering practical ways to turn CO₂ from a problem into a resource. Our work provides a roadmap for industries to adopt cleaner technologies, reduce environmental harm, and build a sustainable future powered by innovative chemistry.
