DFT-Based Exploration of Transition Metal Phosphides for CO Reduction Reaction

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 absorbing carbon and transforming 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 methane, methanol, and formaldehyde at -0.68 V. Further, hydrogen evolution does not pose a challenge for any surface, despite all TMPs facilitating CO reduction. Overall, predictions from these DFT-guided predictions, experimentalists can get insight for their experimental validation and synthesize of active catalysts for CO conversion and green energy production.