Nonprecious Triple-Atom Catalysts with Ultrahigh Activity for Electrochemical Reduction of Nitrate to Ammonia: A DFT Screening.

ABSTRACT: Electrochemical nitrate reduction to ammonia (NO₃RR) is promising to not only tackle environmental issues caused by nitrate but also produce ammonia at room temperatures. However, two critical challenges are the lack of effective electrocatalysts and the understanding of related reaction mechanisms. To overcome these challenges, we employed first-principles calculations to thoroughly study the performance and mechanisms of triple-atom catalysts (TACs) composed of transition metals (including 27 homonuclear TACs and 4 non-noble bimetallic TACs) anchored on N-doped carbon (NC). We found five promising candidates possessing not only thermodynamic and electrochemical stability, but also high activity and selectivity for ammonia production. Among them, non-noble homonuclear Ni_3<

SUBMITTER: Zhou X 

PROVIDER: S-EPMC11803552 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature