Carbon-Rich Selenide Monolayers as Metal-Free Catalysts for Oxygen Reduction Reactions: A First-Principles Investigation

Carbon-based materials have garnered significant attention for electrocatalysis applications in fuel cells due to their unique structural and electronic properties, but rapid oxygen reduction reaction (ORR) at the cathode of fuel cells is challenging. Dopants are typically used as active sites for ORR, and increasing the number of active sites for carbon-based catalysts remains a challenge. Here, we carried out first-principles calculations for the electrocatalytic ORR performance of the recently reported monolayer superconductors of carbon-rich selenides. Remarkably, the abundant C atoms serve as the active centers instead of the foreign atoms (Se). All the free energy changes during the ORR process are downhill, suggesting that these carbon-rich selenides hold promise as metal-free electrocatalysts for ORR. Note that the promising electrocatalytic performance of carbon-rich selenides is theoretically predicted; validation is encouraged for experimental efforts.