Catalytic Activities of Carbon-Based Nanostructures for Electrochemical CO2 Reduction: A Density Functional Approach

The level of carbon dioxide ( CO₂ ), the prime greenhouse gas is rising rapidly in our atmosphere which causes undesirable global warming and climate changes which is very difficult to control due to faster growth of human society. For the sustainable growth, removal of excess CO₂ from the atmosphere in a potential and efficient way is mostly required. The electrochemical CO₂ reduction (ECR) provides a promising solution which can tackle both environmental and energy issue by reducing CO₂ into energy-rich fuels and necessary industrial chemicals. Due to unique electrical conductivity, low-cost, high stability, and plentiful active sites carbon-based nanostructures have gained remarkable attention to be used as catalysts for electrochemical reduction processes. This chapter basically focuses on the study of catalytic activities nano-carbon materials such as graphene and nanotubes through first-principles density functional theory (DFT). Along with the theoretical approach to study the mechanism behind ECR for different catalysts, the reaction pathway towards different end products is clearly discussed. This review will provide a clear insight towards the further improvement of catalysts for better activity.