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Anti-phase boundary engineering of interfacial transport and stability in ordered PtCu₃ electrocatalysts

Suleiman Ibrahim MohammadDepartment of Business Administration, Business School, Al-Bayt University, Mafraq, 25113, JordanAsokan VasudevanFaculty of Business and Communications, INTI International University, Negeri Sembilan, 71800, MalaysiaHüseyin KurtDepartment of Electrical and Electronics Engineering, Faculty of Engineering, Istanbul Aydin University, Istanbul, TürkiyeI.B. SapaevSchool of Engineering, Central Asian University, Tashkent, 111221, UzbekistanV PushparajeshDepartment of Electrical and Electronics Engineering, School of Engineering and Technology, JAIN (Deemed to be University), Bangalore, Karnataka, IndiaGaganjot KaurDepartment of ECE, Sharda School of Engineering & Sciences, Sharda University, Greater Noida, IndiaKamlajeet KaurDepartment of ECE, Sharda School of Engineering & Sciences, Sharda University, Greater Noida, IndiaTapas Kumar MohapatraDepartment of Electrical Engineering, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, Odisha, 751030, IndiaSaodat MirsalimovaFerghana Polytechnical InstituteArsham BanimadadiYoung Researchers and Elite Club, Islamic Azad University of Tehran, Tehran, Iran

2026en

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Annotatsiya

Anti-phase boundaries (APBs) constitute important nanoscale structural interfaces in ordered intermetallic electrocatalysts; however, their influence on the coupled interfacial transport and stability of these materials remains insufficiently understood. The present study investigates the role of APB architecture in regulating the electrochemical, thermal, and mechanical behavior of ordered PtCu₃ nanoparticles under oxygen reduction reaction conditions. A fully coupled three-dimensional electrochemical–electrothermal–mechanical framework was developed by integrating electron transport, Butler–Volmer interfacial charge-transfer kinetics, oxygen diffusion, Joule heat generation, thermal transport, and thermoelastic stress evolution. The results demonstrate that APBs exert a dual influence on electrocatalyst behavior by locally attenuating electronic transport while simultaneously regulating current redistribution and the associated electrochemical, thermal, and mechanical heterogeneities. Increasing APB thickness from 0.2 to 1.0 nm increased the Electrochemical Attenuation Factor from 0.047 to 0.151, whereas increasing particle diameter from 5 to 50 nm decreased the Current Localization Number from 1.92 to 1.13, indicating a substantial reduction in localized electrochemical activity. Dense APB configurations intensified thermomechanical stress localization, with the Stress Amplification Ratio reaching 2.08. The integrated stability analysis identified a favorable design regime corresponding to particle diameters of 15–25 nm and APB spacings of 6–8 nm, providing a balanced interfacial architecture for electrochemical performance and structural stability. Structural benchmarking and independent electrochemical impedance validation showed close agreement with experimental observations, yielding a structural mean absolute percentage error of 3.09% and an impedance prediction accuracy of 91.5%. These findings establish quantitative relationships among APB architecture, interfacial transport heterogeneity, and electrocatalyst stability, providing mechanistic guidelines for defect-interface engineering in Pt-based intermetallic electrocatalysts.

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DOI: 10.1016/j.surfin.2026.110613

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