Investigation of a Single Atom Iron Catalyst for the Electrocatalytic Reduction of Nitric Oxide to Hydroxylamine: A DFT Study

Langmuir, Journal Year: 2024, Volume and Issue: 40(45), P. 24062 - 24073

Published: Nov. 3, 2024

Hydroxylamine, as an important reducing agent, disinfectant, foaming and biocide, plays a role in both human life industrial production. However, its synthesis is confronted with challenges, such high pollution large consumption. Here, we propose coordination tailoring strategy to design 47 graphene-supported single iron atom catalysts (SACs), namely, Fe@CxZy (Z = B, N, O, P, S), for the reduction of nitric oxide hydroxylamine. Using density functional theory calculations, demonstrated great impact environment on stability, catalytic selectivity, activity Fe site. We identified that experimentally available Fe@N4 possesses ultralow theoretical limiting potential −0.32 V compared other catalysts. A comprehensive investigation electronic properties elucidates underlying active origin reaction mechanism hydroxylamine Fe@N4. These results not only explain synthesized SACs NH2OH production but also offer guidance further optimizing high-performance

Language: Английский

FePc coupled with FeNi/WxC embeded in leaf like multistage pore carbon as highly efficient bifunctional electrocatalyst for long life zinc-air battery

Journal of Colloid and Interface Science, Journal Year: 2024, Volume and Issue: 682, P. 188 - 198

Published: Nov. 24, 2024

Language: Английский

Boosted electron accumulation around Fe atom by asymmetry coordinated FeN3S1 for efficient oxygen reduction reaction

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 90, P. 1003 - 1011

Published: Oct. 13, 2024

Language: Английский