Atomistic Blueprinting of Electrochemical CO Reduction Reaction Pathways over Transition Metal Phosphides

Ecosystem disruption is a significant challenge of the contemporary age, arising from substantial CO₂/CO emissions resulting from dependence on fossil fuels as a primary energy source. Scholars across several fields are striving to mitigate these severe greenhouse gas emissions. The most promising method is to adsorb carbon and convert it into sustainable energy. We sought to diminish CO levels by electrocatalytic reduction using innovative catalytic surfaces, namely transition metal phosphides (TMPs). During this work, VP is recognized as a very effective surface for CO reduction and the synthesis of formaldehyde, methanol, and methane at −0.68 V. Further, hydrogen evolution reaction (HER) does not pose a challenge for any surface, despite all TMPs facilitating CO reduction. In summary, predictions derived from this density functional theory (DFT)-guided analysis provide experimentalists with insights to validate experiments and synthesize active catalysts for CO conversion and green energy generation.