2026-05-22T06:22:07Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:kd6ct-85z54 2025-10-10T14:34:04Z openaire_data community-mcarchive

Zainul Abidin, Azim Fitri Zainul Abidin, Azim Fitri Adhitya Gandaryus, Saputro Lorna Jeffery, Minggu Mohamad Yunus, Rozan Ikutaro, Hamada 2025-10-10 <p>The existence of the hydroxyl ligand on a single- atom catalyst embedded in graphene, especially Fe(OH)−N4−C is suggested to improve the oxygen reduction reaction (ORR) from the pristine Fe−N4−C. However, the theoretical electrocatalytic activity of the ORR process is shown to be highly dependent on the electrolyte solution and the applied electrode potential. Herein, we performed the constant-potential simulation and microkinetic modeling to investigate the mechanism of ORR on well studied Fe(OH)−N4−C and Co(OH)−N4−C catalysts and compared to the pristine ones, using density functional theory (DFT) calculation combined with the effective screening medium method and the reference interaction site model (ESM-RISM). It was found that the Fe(OH)−N4−C and Co(OH)−N4−C have comparable ORR activities to Fe−N4−C and Co−N4−C, and the calculated limiting potentials and half-wave potentials agree with the experimental values, in contrast to the results obtained using the constant-charge method (i.e., under the neutral condition) regardless of consideration of the solvation effect.</p> text/plain application/zip https://doi.org/10.24435/materialscloud:jh-5m oai:materialscloud.org:kd6ct-85z54 mcid:2025.154 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:d8-j4 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode density functional theory implicit solvation model oxygen reduction reaction single atom catalyst Effect of the OH functionalization on the catalytic activity of single-atom catalyst info:eu-repo/semantics/other