Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

The electrocatalytic CO 2 reduction reaction (CO RR) is considered as one of the most promising approaches to synthesizing carbonaceous fuels and chemicals without utilizing fossil resources. However, current technologies are still in early phase focusing primarily on identifying optimal electrode materials conditions. Doped graphene-based among best RR electrocatalysts present work we have performed a computational screening study identify suitable graphene catalysts for under alkaline Several types modified-graphene frameworks doped with metallic non-metallic elements were considered. After establishing thermodynamically stable electrodes, electrochemical studied media. Both concerted proton-coupled electron transfer (PCET) decoupled proton (ETPT) mechanisms by developing using generalization hydrogen approach. It established that electrosorption associated charge along ETPT pathway utmost importance significantly impact thermodynamics RR. Our suggests an exceptional performance metal-doped nitrogen-coordinated especially 3N-coordinated electrodes.