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ReaxFF molecular dynamics study of early oxidation of nickel nanoparticles

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Abstract

Nickel nanoparticles (NPs) are widely used in many fields, but contact with oxygen leads to structural damage and degradation of their properties, so a comprehensive understanding of their oxidation mechanism is of great importance. In this work, we performed reactive molecular dynamics simulations to investigate the oxidation mechanism of Ni NPs. The results show that the oxidation of Ni NPs mainly includes the formation of surface oxide nuclei, oxide extension to form oxide layers covering the surface, and the inward growth of oxide layers. We have investigated the structure of the oxidation products and found that it consists of Ni–O tetrahedra interconnected by sharing one Ni atom. In addition, the effects of initial oxygen concentration, temperature, and humid environment on oxidation behavior are discussed. This work contributes to the understanding of the oxidation of Ni NPs at the atomic scale, which helps in the design of anti-corrosion of Ni NPs and the preparation of novel nickel oxides.

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The data of this study are available on request from authors.

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Acknowledgements

The authors would like to acknowledge the support from the National Natural Science Foundation of China (NNSFC) (Grant No. 52171038) and also acknowledge the financial supports from the Key Research and Development Program of Shandong Province (Grant No. 2021ZLGX01). This work is also supported by the Special Funding in the Project of the Taishan Scholar Construction Engineering and the program of Jinan Science and Technology Bureau (2020GXRC019) as well as the new material demonstration platform construction project from the Ministry of Industry and Information Technology (2020-370104-34-03-043952-01-11).

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Authors and Affiliations

  1. Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan, 250061, People’s Republic of China

    Zhihao Wang, Yingjie Ma, Peiru Zheng, Junping Qian, Mengshuang Fu, Yanyan Jiang, Weikang Wu & Hui Li

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  1. Zhihao Wang
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Contributions

ZW: investigation methodology, synthesis, and writing original draft. YM: investigation and synthesis. PZ: methodology. JQ: methodology. MF: investigation. YJ: project administration and supervision. WW: writing-review and supervision. HL: writing-review, project administration and supervision.

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Correspondence to Yanyan Jiang, Weikang Wu or Hui Li.

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Wang, Z., Ma, Y., Zheng, P. et al. ReaxFF molecular dynamics study of early oxidation of nickel nanoparticles. J Mater Sci 59, 5414–5425 (2024). https://doi.org/10.1007/s10853-023-09136-5

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