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Effect of doping Hf on the hydrogen dissociation and diffusion mechanism on the ZrCo (110) surface

机译：掺杂HF对ZrCO（110）表面氢解离和扩散机制的影响

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摘要

Both theoretical and experimental studies indicate that the kinetic properties of H-2 storage in ZrCo can be significantly improved by element substitution. Here, both molecular and atomic hydrogen adsorption on the Hf-decorated ZrCo (110) surface have been systematically studied by employing density functional theory calculations. Through our investigation, we find that both the number of stable adsorption sites and the adsorption energy of the H atom increase when a Zr atom is substituted by a Hf atom. Conversely, the H atom diffusion barrier decreases. The increases in both the stable adsorption sites and the energy change that is caused by the decoration of Hf shows that more hydrogen might be adsorbed on the Hf-decorated ZrCo (110) surface, thereby improving the hydrogen storage capacity of the ZrCo-based alloy. In addition, the H-2 dissociation barrier is lowered on the Hf-decorated surface. The adsorption mechanism of hydrogen on the decorated surface has been analyzed on the basis of several chemical bonding analysis methods. PDOS analysis shows that H s and Co s-, and d orbital hybridization energy decreases, which indicates that the adsorption strength of H atoms on the doped surface is weakened, thereby decreasing the hydrogen diffusion energy barrier. The present results are in line with prior experimental results and provide fundamental information regarding the adsorption process, which may be beneficial for understanding and estimating the hydrogen storage capacity of Hf-decorated ZrCo materials.
机译：理论和实验研究都表明，通过元素替代可以显着改善ZrCO中H-2储存的动力学性质。这里，通过采用密度泛函理论计算，已经通过采用密度函数理论计算来系统地研究了HF装饰ZrCO（110）表面上的分子和原子氢吸附。通过我们的研究，当Zr原子被HF原子取代时，我们发现稳定吸附位点的数量和H原子的吸附能量增加。相反，H原子扩散屏障降低。由HF装饰引起的稳定吸附位点和能量变化的增加表明，可以在HF装饰的ZrCO（110）表面上吸附更多的氢气，从而提高ZrCo基合金的储氢容量。此外，H-2解离屏障降低在HF装饰表面上。在多种化学键分析方法的基础上分析了装饰表面上氢的吸附机理。 PDOS分析表明，H S和CO S-和D轨道杂交能量降低，表明掺杂表面上的H原子的吸附强度被削弱，从而降低了氢扩散能阻挡层。目前的结果符合现有的实验结果，并提供关于吸附过程的基本信息，这可能有利于理解和估算HF装饰ZrCo材料的储氢容量。

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  • 来源
    《Applied Surface Science》 |2019年第31期|383-390|共8页
  • 作者

    Wang Qingqing; Kong Xianggang; Han Huilei; Sang Ge; Zhang Guanghui; Gao Tao;

  • 作者单位

    Sichuan Univ Inst Atom & Mol Phys Chengdu 610064 Sichuan Peoples R China;

    Chengdu Univ Informat Technol Coll Optoelect Technol Chengdu 610225 Sichuan Peoples R China;

    Sichuan Univ Coll Math Chengdu 610064 Sichuan Peoples R China;

    Sci & Technol Surface Phys & Chem Lab POB 9071-35 Jiangyou 621907 Peoples R China;

    Sci & Technol Surface Phys & Chem Lab POB 9071-35 Jiangyou 621907 Peoples R China;

    Sichuan Univ Inst Atom & Mol Phys Chengdu 610064 Sichuan Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Hydrogen storage material; ZrCo; H-2 dissociation; Hf-decoration;

    机译：储氢材料;Zrco;H-2解离;HF装饰;

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