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In this study, the electrochemical behavior and atomistic depassivation mechanisms of \u03b3-, \u03b2-, and \u03b1-Fe2O3 passive films were systematically investigated through combined electrochemical measurements, structural characterization, metadyn2amics, and reactive force field (ReaxFF) molecular dynamics simulations. Electrochemical results demonstrate that \u03b2-Fe2O3 exhibits the lowest corrosion current density, the highest impedance stability, and the strongest resistance against chloride-induced depassivation. Across 0\u20135 wt % NaCl, the \u03b2-Fe2O3-dominant coating exhibited the lowest mean corrosion-current response and a comparatively persistent impedance response. At 5 wt % NaCl, the corrosion current density was (5.46 \u00b1 0.65) \u00d7 10\u20135 A for the \u03b2-dominant coating, compared with (7.11 \u00b1 0.19) \u00d7 10\u20135 A for the \u03b3-dominant in situ film and (3.45 \u00b1 1.24) \u00d7 10\u20134 A for the \u03b1 coating (mean \u00b1 SD, n = 3). Metadynamics simulations reveal that \u03b2-Fe2O3 maintains the highest free-energy barrier for Fe atom exfoliation even at elevated NaCl concentrations, indicating intrinsically superior thermodynamic stability. At 5 wt % NaCl, the calculated Fe-exfoliation barriers were approximately 55, 21, and 10 kJ mol\u20131 for the \u03b2-, \u03b3-, and \u03b1-Fe2O3 models, respectively. Atomic-scale analyses further show that the \u03b2-phase suppresses chloride penetration, limits interfacial hydration accessibility, and preserves stable Fe\u2013Os coordination networks. In contrast, \u03b3- and \u03b1-Fe2O3 undergo significant hydration-assisted coordination exchange and lattice destabilization under chloride exposure. The results establish that the macroscopic corrosion threshold is partly associated with polymorph-dependent coordination stability and interfacial depassivation energetics. The results indicate that polymorph-dependent coordination stability and interfacial depassivation energetics contribute to the macroscopic corrosion threshold, although they do not fully account for the complexity of corrosion initiation in real systems.<\/jats:p>","DOI":"10.1021\/acsami.6c11665","type":"journal-article","created":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T03:02:44Z","timestamp":1790737364000},"page":"55570-55584","source":"Crossref","is-referenced-by-count":0,"title":["Nanoscale Mechanisms of Corrosion Threshold: Effects of Passivation Film Crystal Structures"],"prefix":"10.1021","volume":"18","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7786-4825","authenticated-orcid":true,"given":"Muhan","family":"Wang","sequence":"first","affiliation":[{"name":"Qingdao University of Technology , , ,","place":["Qingdao, China, 266033"]},{"name":"Brunel University London , , , ,","place":["Uxbridge, Middlesex, United Kingdom, UB8 3PH"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yihan","family":"Wang","sequence":"additional","affiliation":[{"name":"Qingdao University of Technology , , ,","place":["Qingdao, China, 266033"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ziye","family":"Li","sequence":"additional","affiliation":[{"name":"Qingdao University of Technology , , ,","place":["Qingdao, China, 266033"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pan","family":"Wang","sequence":"additional","affiliation":[{"name":"Qingdao University of Technology , , ,","place":["Qingdao, China, 266033"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiangming","family":"Zhou","sequence":"additional","affiliation":[{"name":"Brunel University London , , , ,","place":["Uxbridge, Middlesex, United Kingdom, UB8 3PH"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2269-7315","authenticated-orcid":true,"given":"Jinrui","family":"Zhang","sequence":"additional","affiliation":[{"name":"Tianjin University , , ,","place":["Tianjin, China, 300072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shuxian","family":"Hong","sequence":"additional","affiliation":[{"name":"Shenzhen University College of Civil and Transportation Engineering , , ,","place":["Shenzhen, China, 518060"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1252-2987","authenticated-orcid":true,"given":"Dongshuai","family":"Hou","sequence":"additional","affiliation":[{"name":"Qingdao University of Technology , , ,","place":["Qingdao, China, 266033"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,29]]},"reference":[{"issue":"12","key":"2026101408073763200_cit1","doi-asserted-by":"publisher","first-page":"3434","DOI":"10.1149\/1.2069096","article-title":"The Point Defect Model for the Passive State","volume":"139","author":"Macdonald","year":"1992","journal-title":"J. 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