Graphene-edge-supported iron dual-atom for oxygen reduction electrocatalysts

Literature Information

Publication Date 2023-11-14
DOI 10.1039/D3CP03642A
Impact Factor 3.676
Authors

Nadya Amalia, Fiki T. Akbar, Hadi T. Yudistira, Nadhratun N. Mobarak


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Abstract

Pyrolyzed Fe–N–C-based catalysts, particularly FeN4, are reported to show enhanced catalytic activity for some chemical reactions, particularly for the oxygen reduction reaction (ORR). Here, we present a computational study to investigate another pyrolyzed Fe–N–C-based catalyst, i.e. Fe2N6, adsorbed on graphene with special emphasis on the edges of graphene nanoribbons (both zig-zag and armchair configurations) as a candidate for Fe dual-atom catalysts (Fe-DACs). Utilizing density functional theory calculations along with microkinetic simulations, we investigate the influence of graphitic edges on the stability and ORR activity of Fe-DAC active sites. Our findings indicate that the presence of graphitic edges, particularly the zig-zag configuration, significantly lowers the formation energy of Fe-DAC active sites, making them more likely to form at the edges. Furthermore, several Fe-DAC active sites at graphitic edges exhibit exceptional ORR performance, surpassing the commonly employed FeN4 active site in SAC systems and even exceeding the benchmark Pt(111) surface. Notably, the (Fe2N6)o@z1 active site demonstrates outstanding performance in both associative and dissociative mechanisms. These results highlight the role of graphitic nanopores in enhancing the catalytic behavior of Fe-DAC active sites, providing valuable insights for designing efficient non-precious metal catalysts for ORR applications.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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