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

• Published in: Catalysis science & technology Vol. 12; no. 12; pp. 4074 - 4085
• Main Authors: Cao, Ning, Zhang, Nan, Yong-Qing Qiu, Chun-Guang Liu
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 20.06.2022
• Subjects: 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

First-principles calculations were employed to evaluate the doping effects on the activity and selectivity of various single-atom alloy (SAA) catalysts for the electrocatalytic nitrogen reduction reaction (eNRR). A series of SAA catalysts are formed by the introduction of different single transition...