Rational Design of Novel Single-Atom Catalysts of Transition-Metal-Doped 2D AlN Monolayer as Highly Effective Electrocatalysts for Nitrogen Reduction Reaction.

ABSTRACT: The single-atom catalysts (SACs) for the electrocatalytic nitrogen reduction reaction (NRR) have garnered significant attention in recent years. The NRR is regarded as a milder and greener approach to ammonia synthesis. The pursuit of highly efficient and selective electrocatalysts for the NRR continues to garner substantial interest, yet it poses a significant challenge. In this study, we employed density functional theory calculations to investigate the stability and catalytic activity of 29 transition metal atoms loaded on the two-dimensional (2D) AlN monolayer with Al monovacancy (TM@AlN) for the conversion of N₂ to NH₃. After screening the activity and selectivity of NRR, it was found that Os@AlN exhibited the highest activity for NRR with a very low limiting pot

SUBMITTER: Shen X 

PROVIDER: S-EPMC11643860 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature