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Element segregation and thermal stability of Ni–Pd nanoparticles

  • Metals & corrosion
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Abstract

A new high-precision angular-dependent potential of the Ni–Pd system was obtained by fitting the experimental data and first-principles calculations. Then, the element segregation characteristics and thermal stability of Ni–Pd bimetallic nanoparticles were investigated by Monte Carlo method and molecular dynamics method. The results show that the chemical ordering pattern of PdxNi1 − x nanoparticle is the result of the competition of surface energy, strain energy, bond energy and interface energy. When a small amount of Pd atoms are substitutionally doped into the Ni nanoparticle, all the Pd atoms will be segregated on the surface and dispersed. The synergistic effect of Ni atoms and Pd atoms in the surface will improve the catalytic activity and carbon deposition resistance of PdxNi1 − x nanoparticle catalyst in methane dry reforming reaction. Increasing the doping amount of Pd atoms will gradually reduce the melting point of PdxNi1 − x nanoparticle, thereby reducing its sintering resistance.

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Acknowledgements

This study was supported by the National Key Research and Development Program of China (Grant No. 2021YFB3802100) and the Dean's fund of TianJin College, University of Science and Technology Beijing (Grant No. 2020YZJJ-KJ01).

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Authors and Affiliations

  1. Beijing Advanced Innovation Center for Materials Genome Engineering, Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing, 100083, China

    Yishuang Xu, Ping Qian & Yanjing Su

  2. TianJin College, University of Science and Technology Beijing, Tianjin, 301830, China

    Yishuang Xu & Gang Wang

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  1. Yishuang Xu
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  2. Gang Wang
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Xu, Y., Wang, G., Qian, P. et al. Element segregation and thermal stability of Ni–Pd nanoparticles. J Mater Sci 57, 7384–7399 (2022). https://doi.org/10.1007/s10853-022-07118-7

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