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<p>Zr-based alloys have gained worldwide attention due to their low activation temperature and modest kinetic properties among various getter materials. Targeting the practical applications, the specific studies on oxygen adsorption, diffusion, and element modification can help us further optimize alloy structures and enhance the adsorption properties. The O adsorption and diffusion on the pristine and La/Ce-doped Zr (0001) surfaces was investigated by using density functional theory calculations and climbing image nudged elastic band methods. The La and Ce atoms preferentially occupy the sites on Zr (0001) surfaces, increasing the surface adsorption energy of O atoms. The La/Ce and O atoms undergo apparent hybridization, generating more charge transfer than those of Zr and O atoms, and La/Ce oxides are more readily formed. Compared to the pristine Zr (0001) surface, upon La/Ce doping, the energy barriers for O diffusion from the fcc to the oct site decrease markedly, promoting the diffusion of O atoms. Therefore, the oxygen adsorption properties of Zr-based getters are greatly enhanced upon La/Ce surface modification.</p>

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Oxygen Adsorption and Diffusion on Rare-Earth-Doped Zr (0001) Surfaces: A First-Principles Study

  • 期刊论文

  • 发表日期：

    2025年4月28日

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  • Xueying Liu,
  • Taijun Pan,
  • Guo Yang,
  • Xingbo Han,
  • Lijun Lv,
  • Hao Shen,
  • Shuang Yang,
  • Wei Liu,
  • Shengwei Wu,
  • Xinxin Chu

摘要

Zr-based alloys have gained worldwide attention due to their low activation temperature and modest kinetic properties among various getter materials. Targeting the practical applications, the specific studies on oxygen adsorption, diffusion, and element modification can help us further optimize alloy structures and enhance the adsorption properties. The O adsorption and diffusion on the pristine and La/Ce-doped Zr (0001) surfaces was investigated by using density functional theory calculations and climbing image nudged elastic band methods. The La and Ce atoms preferentially occupy the sites on Zr (0001) surfaces, increasing the surface adsorption energy of O atoms. The La/Ce and O atoms undergo apparent hybridization, generating more charge transfer than those of Zr and O atoms, and La/Ce oxides are more readily formed. Compared to the pristine Zr (0001) surface, upon La/Ce doping, the energy barriers for O diffusion from the fcc to the oct site decrease markedly, promoting the diffusion of O atoms. Therefore, the oxygen adsorption properties of Zr-based getters are greatly enhanced upon La/Ce surface modification.