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Surface phase stability of surface segregated AgPd and AgCu nanoalloys in an oxygen atmosphere

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Abstract

The geometric structure of 38-atom AgPd and AgCu nanoalloys is obtained by the genetic algorithm and density functional theory for all compositions and their surface phase stability diagrams are established to provide a clear image for the initial oxidation process. Ag surface segregation is confirmed for both AgPd and AgCu nanoalloys in vacuum. Pure Pd and Cu nanoparticles have lower surface phase stability than bulk metals to be oxidized and the alloying can improve the oxidation resistance. Segregated AgCu nanoalloys have higher phase stability than mixed AgCu in vacuum and have lower surface phase stability than mixed AgCu nanoalloys in an oxygen atmosphere. Unexpectedly, segregated AgPd nanoalloys have both higher phase stability in vacuum and higher surface phase stability in an oxygen atmosphere than that of mixed AgPd nanoalloys. The higher surface phase stability of segregated AgPd nanoalloy could be attributed to the slight elevation of Pd Milliken charge and negative shift of d-band center. Compared with the selective oxidation in conventional alloy oxidation models where the selective oxidation is related to alloy composition, the nanoalloy oxidation is proposed to correlate with surface segregation in AgPd and AgCu nanoalloys in this work, which promotes the development of the conventional alloy oxidation models in that the surface segregation is a precursor to the surface oxidation of nanoalloy and plays a critical role in the selective oxidation of nanoalloy.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant No. 51874243, 51271148 and 50971100), the Research Fund of State Key Laboratory of Solidification Processing (NPU), China (Grant No. 2020-TS-02), the Project of Transformation of Scientific and Technological Achievements of NWPU (Grant No. 19-2017) and the Open Fund of State Key Laboratory of Advanced Technology for Material Synthesis and Processing (Wuhan University of Technology Grant No. 2018-KF-18).

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Authors and Affiliations

  1. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, China

    Bo Kou, Fuyi Chen, Zhen Li, Weiqi Bian, Longfei Guo & Tao Jin

  2. School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, 710072, China

    Bo Kou, Fuyi Chen, Zhen Li, Weiqi Bian, Longfei Guo & Tao Jin

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  1. Bo Kou
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  3. Zhen Li
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  5. Longfei Guo
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Contributions

BK was involved in data curation, formal analysis, investigation, methodology and writing the original draft. FC took part in conceptualization, supervision, reviewing and editing. ZL, WB, LG and TG have contributed to formal analysis, investigation and methodology. All authors read and approved the final manuscript.

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Correspondence to Fuyi Chen.

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Kou, B., Chen, F., Li, Z. et al. Surface phase stability of surface segregated AgPd and AgCu nanoalloys in an oxygen atmosphere. Appl. Phys. A 127, 406 (2021). https://doi.org/10.1007/s00339-021-04569-8

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