ArticleACS sustainable chemistry & engineering2025
Iron Single-Atom Catalysts Anchored on Defect-Engineered N‑Doped Graphene Reveal an Interplay between CO
Article in ACS sustainable chemistry & engineering, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Tuning the metal-support interactions in transition metal-anchored heteroatom-doped graphene single-atom catalysts.Physical chemistry chemical physics : PCCP · 2026Review
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Abstract
The precise engineering of vacancies in nitrogen-doped graphene (NG) presents a promising strategy for stabilizing metal single-atom catalysts (SACs) and tuning their catalytic performance. We explore the role of vacancies in NG for stabilizing iron-based SACs (Fe-SACs) by using density functional theory (DFT). First, we examine the stability of various vacancy types in graphene and NG supports, addressing the question of preferential formation of specific structural defects as potential sites for metal binding. We reveal simple rules governing the stability of vacancies and show that nitrogen doping can bring about vacancy healing. We identify preferred binding sites for Fe atoms/ions, specifically single and double vacancies, and analyze how the nitrogen-doping pattern in a vacancy affects the interaction of Fe with the SAC support. The results show that the positions of nitrogen(s) and the local charge environment significantly influence the stability of the Fe-SACs. Notably, some Fe@NG configurations, although not the most thermodynamically stable, exhibit enhanced catalytic performance, particularly for a CO
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