Suppressing Metal Dissolution in Multi-Grained Catalysts through Intragrain Atomic Ordering for Stable Fuel Cells

The data and source codes of atomic electron tomography analysis for the paper [E. Lee, H. Jin, H. Jo, M. Kim, J. H. Park, J. Baik, J. S. Park, J. -H. Jang, S. Kim, D. W. Lee, J. Choi, J. K. Ryu, D. Choi, J. Kim, S. M. Kim, Y. -E. Sung, K. -S. Lee, D. Ahn, Y. Yang, D. W. Chun, S. J. Yoo, "Suppressing Metal Dissolution in Multi-Grained Catalysts through Intragrain Atomic Ordering for Stable Fuel Cells", Adv. Mater. 37, 2504059 (2025). https://doi.org/10.1002/adma.202504059.] are posted below. Rational design of catalytic nanomaterials is essential for developing high-performance fuel cell catalysts. However, structural degradation and elemental dissolution during operation pose significant challenges to achieving long-term stability. Herein, the development of multi-grained NiPt nanocatalysts featuring an atomically ordered Ni3Pt5 phase within intragrain is reported. Ultrasound-assisted synthesis facilitates atomic transposition by supplying sufficient diffusion energy along grain boundaries, enabling unprecedented phase formation. The Ni3Pt5 embedded nanocatalysts exhibit outstanding proton exchange membrane fuel cell performance under both light-duty and heavy-duty vehicle conditions, with significantly reduced Ni dissolution. Under light-duty vehicle conditions, the catalyst achieves a mass activity of 0.94 A·mgPt-1 and a 421 mA·cm-2 current density (@ 0.8 V in air), retaining 78% of its initial mass activity after long-term operation. Under heavy-duty vehicle conditions, the multi-grained nanocrystal demonstrates only an 8% decrease in Pt utilization, a 5% power loss, and a 13 mV voltage drop, surpassing U.S. DOE durability targets. This study underscores the critical role of the atomically ordered Ni3Pt5 phase in stabilizing multi-grained NiPt nanocrystals, enhancing both durability and catalytic activity. These findings establish Ni3Pt5 embedded nanocatalysts as promising candidate for next-generation PEMFC applications, addressing key challenges in long-term operation. 1. Raw experimental tilt series images and tilt angles of the NiPt-SP-AT nanoparticle (Raw experimental tilt series images and tilt angles.zip).2. Denoised and aligned tilt series images and tilt angles of the NiPt-SP-AT nanoparticle (Denoised and aligned tilt series images and tilt angles.zip).3. Reconstructed 3D volumes of the NiPt-SP-AT nanoparticle before and after crop selected crystallite (Reconstructed 3D volumes.zip).4. Final atomic structures of the NiPt-SP-AT nanoparticle after crop selected crystallite (Final atomic structures.zip).5. Source codes for performing SROP analysis of the 3D atomic model for the obtained NiPt-SP-AT nanoparticle (Source codes.zip). If you use any of the above data or source codes in your publications and/or presentations, our paper should be properly cited: E. Lee, H. Jin, H. Jo, M. Kim, J. H. Park, J. Baik, J. S. Park, J. -H. Jang, S. Kim, D. W. Lee, J. Choi, J. K. Ryu, D. Choi, J. Kim, S. M. Kim, Y. -E. Sung, K. -S. Lee, D. Ahn, Y. Yang, D. W. Chun, S. J. Yoo, "Suppressing Metal Dissolution in Multi-Grained Catalysts through Intragrain Atomic Ordering for Stable Fuel Cells", Adv. Mater. 37, 2504059 (2025). https://doi.org/10.1002/adma.202504059.If you have any questions regarding the above data or source codes, please contact Yongsoo Yang, Department of Physics, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Korea. Email: [e-mail]