Mechanistic Insights into the Fundamentals of Photocatalytic Reduction of Carbon Dioxide from First Principles Density Functional Theory Studies

The excessive emission of carbon dioxide due to the rapid depletion of fossil fuels has led to severe global energy landscape and environmental changes. The photocatalytic conversion of carbon dioxide into hydrocarbon fuels through solar energy is a green and sustainable technology to solve the imminent crisis. Nevertheless, the low efficiency and unsatisfactory product selectivity hinder them as a viable process. Thus, the question begs the existence of a specific tenet to be upheld when spearheading novel materials. In this project, density functional theory calculations were performed to study the fundamentals and reaction mechanisms of photocatalytic carbon dioxide reduction.