Designing C₉N₁₀ Anchored Single Mo Atom as an Efficient Electrocatalyst for Nitrogen Fixation.

ABSTRACT: Electrochemical nitrogen reduction reaction (NRR) is a promising route for realizing green and sustainable ammonia synthesis under ambient conditions. However, one of the major challenges of currently available Single-atom catalysts (SACs) is poor catalytic activity and low catalytic selectivity, which is far away from the requirements of industrial applications. Herein, first-principle calculations within the density functional theory were performed to evaluate the feasibility of a single Mo atom anchored on a g-C₉N₁₀ monolayer (Mo@g-C₉N₁₀) as NRR electrocatalysts. The results demonstrated that the gas phase N₂ molecule can be sufficiently activated on Mo@g-C₉N₁₀, and N₂ reduction dominantly occurs on

SUBMITTER: Chen Y 

PROVIDER: S-EPMC11478105 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature