MXenes as Electrocatalysts for the CO2 Reduction Reaction: Recent Advances and Future Challenges

Abstract

Abstract Electrochemical carbon dioxide reduction (CO2RR) is gaining momentum as an effective process to capture and convert CO2 into valuable chemicals and fuels, as well as to contribute reducing greenhouse gas emissions. Two‐dimensional transition metal carbides and/or nitrides (MXenes) are increasingly attracting attention as CO2RR electrocatalysts due to their enhanced chemical activity and selectivity, overcoming limitations of traditional metal CO2RR electrocatalysts, and likely breaking the scaling relations of reaction intermediates toward the desired product. The present concept reviews the state‐of‐the‐art in the computational description of CO2RR on MXenes, going from CO2 activation on pristine models to different surface terminations, and discuss possible ways to tune the catalytic activity and selectivity, including doping, defects, supported single metal atoms, solvent effects, and electric field effects, while putting in the spotlight prospects by including kinetic aspects.

Keywords

• CO2RR
• Density functional theory
• Modeling
• MXenes
• Surface terminations