The reaction pathway of the CO2RR to low-carbon alcohols: a theoretical study

Abstract

Catalytic hydrogenation of CO₂ to chemicals is an important approach for reducing the concentration of CO₂ in the atmosphere. Among all value-added chemicals, alcohol can be considered one of the most economical products owing to its high calorific value and vast applications. There is no unanimous pathway of CO₂ reduction to methanol and ethanol owing to its complex mechanism. In this work, we theoretically investigated the intermediates and pathway of the CO₂RR to low-carbon alcohols using the density functional theory analysis and selected optimal reaction pathways by comprehensive evaluations. Additionally, the effects of environmental temperature and reaction phases were studied. This work can be regarded as a theoretical and introductory foundation for the further design of catalysts.