Electroreduction of N2 to NH3 catalyzed by a Mn/Re(111) single-atom alloy catalyst with high activity and selectivity: a new insight from a first-principles study - Cao, Ning; Zhang, Nan; Yong-Qing Qiu; Chun-Guang Liu (Catalysis science & technology, 2022)
Keywords: Ammonia; Charge transfer; Chemical reduction; Chromium; Copper; Density functional theory; Electronic structure; First principles; Free energy; Gold; Hydrogenation; Iridium; Iron; Manganese; Mathematical analysis; Molybdenum; Palladium; Radicals; Rhenium; Selectivity; Silver; Single atom catalysts; Structural analysis; Transition metals