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First-principles study of Pd-skin/Pd3Fe(111) electrocatalyst for oxygen reduction reaction

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Abstract

The low reactivity of the oxygen reduction reaction (ORR) occurring on the cathode surface is a great challenge for designing an effective proton exchange membrane fuel cell. In this work, we assess the possibility of Pd-skin/Pd3Fe(111) alloy as the catalytic cathode for improving the performance of fuel cells. By using the density functional theory calculations, we studied the ORR activity and the stability of this alloy in the ORR environment. Looking at the energies of the reaction intermediates, Pd-skin/Pd3Fe(111) alloy was found to be more reactive than the PdCo alloy studied previously. It was found that having a monolayer of Fe atoms beneath the Pd-skin layer maximizes the ORR activity and the dissolution potential. However, the calculations also showed that surface segregation of the Fe atoms would be an issue for the stability of the Pd-skin structure in ORR environment.

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Acknowledgements

This research was funded by the Ho Chi Minh City Department of Science and Technology under contract No. 99/2015/HĐ-SKHCN. KT acknowledges the Ministry of Science and Technology, Taiwan (MOST105-2113-M-001-023), and Academia Sinica for financial support. We would like to thank the generous allocation of computational resources provided by the National Center for High-performance Computing and Academia Sinica Computing Center.

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Authors and Affiliations

  1. Ho Chi Minh City University of Technology, VNU-HCM, 268 Ly Thuong Kiet Street, District 10, Ho Chi Minh City, Vietnam

    Do Ngoc Son, Pham Ngoc Thanh, Nguyen Dinh Quang & My Phuong Pham-Ho

  2. Institute of Atomic and Molecular Sciences, Academia Sinica, National Taiwan University, No. 1, Section 4, Roosevelt Road, P.O. Box 23-166, Taipei City, 10699, Taiwan, ROC

    Kaito Takahashi

  3. Institute for Computational Science and Technology at Ho Chi Minh City, Quang Trung Software City, SBI Building, Street No. 3, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City, Vietnam

    My Phuong Pham-Ho

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  1. Do Ngoc Son
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  2. Pham Ngoc Thanh
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  3. Nguyen Dinh Quang
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  4. Kaito Takahashi
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Correspondence to Do Ngoc Son, Kaito Takahashi or My Phuong Pham-Ho.

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Son, D.N., Thanh, P.N., Quang, N.D. et al. First-principles study of Pd-skin/Pd3Fe(111) electrocatalyst for oxygen reduction reaction. J Appl Electrochem 47, 747–754 (2017). https://doi.org/10.1007/s10800-017-1077-y

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