Deep insight of CO₂ reduction reaction mechanism through experimental and theoretical anticipations

Massive reliance on fossil fuels not only contaminates air and water but also accelerates dreadful CO₂ emission ensuing in deleterious climate change and its cataclysmic effects on environment. CO₂ reduction through environmentally benign photochemical, electrochemical, and photo-electrochemical sustainable routes offers the green rectification pathways to achieve a carbon-neutral economy. For optimization of this technology, the comprehension of reaction mechanism of CO₂ reduction is critical. Herein, we ought to address contributing factors that govern the reaction mechanism or anticipate the reaction pathways of intermediate and products as the literature has dearth of articles that delve into the mechanistic sketch of CO₂ reduction. Chemical environment effects, product selectivity, and theoretical models developed for thermokinetic modeling in determining free energy landscape and reaction rate have been surveyed to obtain deep insight of surface reactions involved in reaction mechanism. Current achievements, fundamental challenges, and techno-economic analysis of CO₂ reduction reaction have also been presented, which are critical for channelizing the transformed value-added chemicals for larger-scale applicability.