Tuning dual-Fe sites in Fe–N–C dual-atom catalysts by sulfur doping for enhanced CO₂ electroreduction: Insights from the first-principles computations

Tuning dual-Fe sites in Fe–N–C dual-atom catalysts by sulfur doping for enhanced CO₂ electroreduction: Insights from the first-principles computations

<p dir="ltr">This study explores the impact of sulfur doping on the surface and electronic structure of Fe–N–C dual-atom catalysts for electrochemical CO<sub>2</sub> reduction, using first-principles density functional theory (DFT) computations. By introducing one or two...

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Bibliographic Details
Main Author: Manal B. AlHamdan (22150285) (author)
Other Authors: Mazen Khaled (2979294) (author), Abdulilah Dawoud Bani-Yaseen (14152812) (author)
Published: 2025
Subjects:
Engineering
Materials engineering
Nanotechnology
FeNC single-atom catalysts
Dual surface sites
Sulfur doping
CO₂ Electroreduction
First-principle DFT
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