{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Li L"],"funding":["Research Program of Science and Technology at Universities of Inner Mongolia Autonomous Region","Natural Science Foundation of Inner Mongolia Autonomous Region","Fundamental Research Funds for the Inner Mongolia Normal University"],"pagination":["8846"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11909170"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["15(1)"],"pubmed_abstract":["Precisely regulating active sites is vital for promoting the oxygen reduction reaction (ORR) activity. Here we reported highly active Ni-Pd co-doped N-coordinated graphene towards ORR achieved by edge termination and O doping. Our first-principles calculations demonstrated that edge termination effectively boost the ORR activity, and armchair-edge termination was energetically more favorable than zigzag-edge termination. Notably, after O doping Ni-Pd active center, armchair edge-terminated Ni-Pd active site exhibited better ORR activity, and the lowest overpotential was only 0.31 V. This improvement in activity was attributed to the shift of the d-band center of Ni atom toward the Fermi-level and the shift of the d-band center of Pd atom away from the Fermi-level, thus regulating the *OH a"],"journal":["Scientific reports"],"pubmed_title":["Engineering the coordination environment of Ni and Pd dual active sites for promoting the oxygen reduction reaction."],"pmcid":["PMC11909170"],"funding_grant_id":["2023JBYJ016","2023QN01010","2024MS01004","NJZZ23019"],"pubmed_authors":["Wen Y","Bai N","Zhang M","Li L","Zhang R","Wu X"],"additional_accession":[]},"is_claimable":false,"name":"Engineering the coordination environment of Ni and Pd dual active sites for promoting the oxygen reduction reaction.","description":"Precisely regulating active sites is vital for promoting the oxygen reduction reaction (ORR) activity. Here we reported highly active Ni-Pd co-doped N-coordinated graphene towards ORR achieved by edge termination and O doping. Our first-principles calculations demonstrated that edge termination effectively boost the ORR activity, and armchair-edge termination was energetically more favorable than zigzag-edge termination. Notably, after O doping Ni-Pd active center, armchair edge-terminated Ni-Pd active site exhibited better ORR activity, and the lowest overpotential was only 0.31 V. This improvement in activity was attributed to the shift of the d-band center of Ni atom toward the Fermi-level and the shift of the d-band center of Pd atom away from the Fermi-level, thus regulating the *OH a","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Mar","modification":"2025-04-04T03:01:42.794Z","creation":"2025-04-04T03:01:42.794Z"},"accession":"S-EPMC11909170","cross_references":{"pubmed":["40087316"],"doi":["10.1038/s41598-025-93115-0"]}}