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Linear dependence of potential drop at the passive film/solution interface on film-formation potential and pH: Combining first-principles calculations with experiments
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science. Beijing Advanced Innovation Center for Materials Genome Engineering, Key Laboratory for Corrosion and Protection (MOE), Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083, PR China.ORCID iD: 0009-0005-5197-8409
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science.ORCID iD: 0000-0002-4431-0671
Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, PR China.
OLI Systems Inc., 2 Gatehall Drive, Parsippany 07054-4521, USA, 2 Gatehall Drive.
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2024 (English)In: Corrosion Science, ISSN 0010-938X, E-ISSN 1879-0496, Vol. 240, article id 112437Article in journal (Refereed) Published
Abstract [en]

Potential drop at the oxide film/solution interface plays a critical part in numerous electrochemical processes, especially for the passivated metal-electrolyte system, affecting the passive film breakdown and the pitting initiation. There are still some controversies over the dependence of potential drop at the passive film/solution interface (φf/s) on potential and pH of electrolyte. Herein, we develop a model presenting the linear dependence of φf/s on both potential and pH, as represented by φf/s=φf/s(V=0,pH=0)0+αV+βpH. By analyzing the surface charge (i.e., point of zero charge, pHpzc) and performing first-principles calculations, we provide the insights into the effect of potential and pH on the φf/s, and into the linear relation between φf/s with pH beyond the Nernst relation that is attributed to the role of point defects in pHpzc of passive film on iron. In addition, two methods, e.g., a combination of Mott-Schottky measurement with first-principles, contact angle titration, are suggested to determine the values of α, β and φf/s(V=0,pH=0)0, respectively. The study of passivity of iron in borate buffer solutions validates our model.

Place, publisher, year, edition, pages
Elsevier BV , 2024. Vol. 240, article id 112437
Keywords [en]
First-principles calculations, Flatband potential, Interfacial potential drop, Passive film, Surface charge
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-353911DOI: 10.1016/j.corsci.2024.112437ISI: 001319393300001Scopus ID: 2-s2.0-85204052043OAI: oai:DiVA.org:kth-353911DiVA, id: diva2:1900986
Note

QC 20241008

Available from: 2024-09-25 Created: 2024-09-25 Last updated: 2024-10-08Bibliographically approved

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Chen, DihaoPan, Jinshan

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