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


View Original

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.

Related Literature

Phase transitions and chromium(iii) luminescence in perovskite-type [C2H5NH3][Na0.5CrxAl0.5−x(HCOO)3] (x = 0, 0.025, 0.5), correlated with structural, dielectric and phonon properties

Maciej Ptak, Mirosław Mączka, Anna Gągor, Adam Sieradzki, Bartosz Bondzior, Przemysław Dereń, S. Pawlus

2016-10-04 Paper

DOI: 10.1039/C6CP05151K

Inside front cover

Cover

DOI: 10.1039/C6CP90252A

RIDME spectroscopy on high-spin Mn2+ centers

D. Akhmetzyanov, H. Y. V. Ching, V. Denysenkov, L. C. Tabares, T. F. Prisner, S. Un

2016-10-13 Paper

DOI: 10.1039/C6CP05239H

Geometric and electronic properties of gold clusters doped with a single oxygen atom

Xun-Lei Ding, Heng-Lu Liao, Yi-Ming Chen, Dan Wang, Ya-Ya Wang

2016-09-27 Paper

DOI: 10.1039/C6CP05595H

Combined influence of ectoine and salt: spectroscopic and numerical evidence for compensating effects on aqueous solutions

Frank Uhlig, Tihomir Solomun, Jens Smiatek

2016-09-22 Communication

DOI: 10.1039/C6CP05417J

Remote joule heating assisted carrier transport in MWCNTs probed at nanosecond time scale

Abhishek Mishra, Mayank Shrivastava

2016-10-11 Paper

DOI: 10.1039/C6CP04497B

A new sodiation–desodiation mechanism of the titania-based negative electrode for sodium-ion batteries

Changsheng Ding, Toshiyuki Nohira, Rika Hagiwara

2016-10-31 Paper

DOI: 10.1039/C6CP05944A

Enhancing cycling durability of Li-ion batteries with hierarchical structured silicon–graphene hybrid anodes

Melanie J. Loveridge, Michael J. Lain, Qianye Huang, Chaoying Wan, Alexander J. Roberts, George S. Pappas, Rohit Bhagat

2016-10-21 Paper

DOI: 10.1039/C6CP06788C

Inside back cover

Cover

DOI: 10.1039/C6CP90259F

You might also like

Compound Q&A

Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?

When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?

3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?

5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?

3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?

Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?

Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?

3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?

When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...

1092349-93-36,7-Difluoro-2,3-dih...

Source Journal

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.