{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,6]],"date-time":"2025-10-06T19:25:03Z","timestamp":1759778703660,"version":"3.41.2"},"reference-count":51,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2022,11,18]],"date-time":"2022-11-18T00:00:00Z","timestamp":1668729600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["51872170","12074217"],"award-info":[{"award-number":["51872170","12074217"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007129","name":"Natural Science Foundation of Shandong Province","doi-asserted-by":"publisher","award":["ZR2019MEM013"],"award-info":[{"award-number":["ZR2019MEM013"]}],"id":[{"id":"10.13039\/501100007129","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Small"],"published-print":{"date-parts":[[2023,1]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>In heterogeneous catalysis, single\u2010atom catalysts are the frontier and important prototypes for many reactions, and revealing the intrinsic structure\u2013activity relationship is presently a critical task, but remains challenging. In this work, water electrolysis and oxygen reduction performances of FeXY<jats:italic><jats:sub>i<\/jats:sub><\/jats:italic>N<jats:sub>3<\/jats:sub><jats:italic><jats:sub>\u2010i<\/jats:sub><\/jats:italic> (X, Y = B, C, O, P and S; <jats:italic>i<\/jats:italic>\u00a0= 0, 1) moiety in Fe\u2013porphyrin are studied by the first\u2010principles calculations, aiming at unraveling how and why tuning the coordination microenvironment of the active metal atom can improve the activity. It can be concluded that breaking the coordination shell symmetry breaks the well\u2010accepted standard scaling relationship, adjusts *O adsorption behavior and thus optimizes the oxygen evolution reaction (OER) activity, for example, to an extremely low overpotential of 0.17\u00a0V. In combination with the Fe atom spin configuration and ligand field theory, the dramatically improved OER activity can be well explained. In the present work, the significance of the coordination microenvironment of central metal atom in studies of electrocatalysis is highlighted.<\/jats:p>","DOI":"10.1002\/smll.202205111","type":"journal-article","created":{"date-parts":[[2022,11,18]],"date-time":"2022-11-18T19:51:01Z","timestamp":1668801061000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":17,"title":["Tuning the Coordination Microenvironment of Central Fe Active Site to Boost Water Electrolysis and Oxygen Reduction Activity"],"prefix":"10.1002","volume":"19","author":[{"given":"Shuhua","family":"Wang","sequence":"first","affiliation":[{"name":"School of Physics State Key Laboratory of Crystal Materials Shandong University  Jinan 250100 P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Baibiao","family":"Huang","sequence":"additional","affiliation":[{"name":"School of Physics State Key Laboratory of Crystal Materials Shandong University  Jinan 250100 P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ying","family":"Dai","sequence":"additional","affiliation":[{"name":"School of Physics State Key Laboratory of Crystal Materials Shandong University  Jinan 250100 P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3157-2290","authenticated-orcid":false,"given":"Wei","family":"Wei","sequence":"additional","affiliation":[{"name":"School of Physics State Key Laboratory of Crystal Materials Shandong University  Jinan 250100 P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2022,11,18]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1095"},{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nanoen.2021.105817"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/ar300361m"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202201262"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.nanolett.1c02681"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nanoen.2022.107517"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.nanolett.2c01185"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-09394-5"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.1c03135"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1500462"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nanoen.2021.106819"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9TA10935H"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nanoen.2022.107266"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/smll.202004454"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nanoen.2020.105213"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201604802"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/smll.202100664"},{"key":"e_1_2_7_18_1","first-page":"3455","volume":"14","author":"Ha M.","year":"2021","journal-title":"Environ. Sci."},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.0c00094"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.nanolett.0c01925"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1CP05140G"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nanoen.2020.105321"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b11852"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1002\/smll.202105387"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b09352"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1002\/smll.201900307"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202111761"},{"key":"e_1_2_7_28_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.0c05577"},{"key":"e_1_2_7_29_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202111322"},{"key":"e_1_2_7_30_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201604480"},{"key":"e_1_2_7_31_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1CP04046D"},{"key":"e_1_2_7_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.1c03452"},{"key":"e_1_2_7_33_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.electacta.2007.02.082"},{"key":"e_1_2_7_34_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.1c01294"},{"key":"e_1_2_7_35_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcat.2019.08.019"},{"key":"e_1_2_7_36_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.5.045801"},{"key":"e_1_2_7_37_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.nanolett.7b02518"},{"key":"e_1_2_7_38_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aad4998"},{"key":"e_1_2_7_39_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja405997s"},{"key":"e_1_2_7_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp047349j"},{"key":"e_1_2_7_41_1","doi-asserted-by":"publisher","DOI":"10.1039\/C3TA14065B"},{"key":"e_1_2_7_42_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.99.016105"},{"key":"e_1_2_7_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.matt.2019.09.011"},{"key":"e_1_2_7_44_1","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.2226"},{"key":"e_1_2_7_45_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja4060299"},{"key":"e_1_2_7_46_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00488"},{"key":"e_1_2_7_47_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1480872"},{"key":"e_1_2_7_48_1","doi-asserted-by":"publisher","DOI":"10.1039\/c2cp41957b"},{"key":"e_1_2_7_49_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chempr.2020.10.027"},{"key":"e_1_2_7_50_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jchemed.5b00542"},{"key":"e_1_2_7_51_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202003297"}],"container-title":["Small"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/smll.202205111","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/smll.202205111","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/smll.202205111","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,20]],"date-time":"2023-08-20T00:57:57Z","timestamp":1692493077000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/smll.202205111"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,11,18]]},"references-count":51,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2023,1]]}},"alternative-id":["10.1002\/smll.202205111"],"URL":"https:\/\/doi.org\/10.1002\/smll.202205111","archive":["Portico"],"relation":{},"ISSN":["1613-6810","1613-6829"],"issn-type":[{"type":"print","value":"1613-6810"},{"type":"electronic","value":"1613-6829"}],"subject":[],"published":{"date-parts":[[2022,11,18]]},"assertion":[{"value":"2022-08-20","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2022-11-18","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"2205111"}}