Joel F. Sumbowo, Farhan A. Ihsan, Fadjar Fathurrahman, Nadya Amalia, Fiki T. Akbar, Hadi T. Yudistira, Nadhratun N. Mobarak, Hermawan K. Dipojono, Sasfan A. Wella, Adhitya G. Saputro
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. © 2023 The Royal Society of Chemistry
Research Center for Quantum Physics, National Research and Innovation Agency (BRIN), South Tangerang, 15314, Indonesia; Advanced Functional Materials Research Group, Faculty of Industrial Technology, Institut Teknologi Bandung, Bandung, 40132, Indonesia; Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Bandung, 40132, Indonesia; Theoretical High Energy Physics Research Division, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia; Mechanical Engineering Study Program, Institut Teknologi Sumatera (ITERA), South Lampung, 35365, Indonesia; Department of Chemical Sciences, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, Bangi, 43600, Malaysia; Collaboration Research Center for Advanced Energy Materials, Bandung, 40132, Indonesia
Research at a Glance
Register to unlock
Topics & SDG Alignment
Register to unlock
Collaboration
Register to unlock
Author Profile (Selected)
Register to unlock
References Overview
Register to unlock
Journal & Source
Register to unlock
Metadata & Integrity
Register to unlock