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<p>TiFe alloys are AB-based hydrogen storage materials with unique characteristics and a wide range of applications. However, the presence of impurity gases (such as O<sub>2</sub>, CO, CO<sub>2</sub>, and CH<sub>4</sub>) has a considerable impact on the hydrogen storage capacity and kinetics of TiFe alloys, drastically limiting their practical application in hydrogen storage. Consequently, in this study, we investigated the hydrogen absorption kinetics and cycling performance of the TiFe<sub>0.9</sub> alloy in the presence of common impurity gases (including CH<sub>4</sub>, CO, CO<sub>2</sub>, and O<sub>2</sub>) and determined the corresponding poisoning mechanisms. Specifically, we found that CH<sub>4</sub> did not react with the alloy but acted through physical coverage. In contrast, CO and CO<sub>2</sub> occupy the active sites for H<sub>2</sub>, significantly impeding the dissociation and absorption of H<sub>2</sub>. In addition, O<sub>2</sub> reacts directly with the alloy to form a passivating layer that prevents hydrogen absorption. These findings were further corroborated by <i>in situ</i> Fourier transform infrared spectrometry (FTIR) and density functional theory (DFT). The relationship between the adsorption energies of the impurity gases and hydrogen obtained through DFT calculations complements the experimental results. Understanding these poisoning behaviors is crucial for designing Ti-based high-entropy hydrogen storage alloy alloys with enhanced resistance to poisoning.</p>

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Unraveling the poisoning mechanism of impurity gases on TiFe hydrogen storage alloys

  • 期刊论文

  • 发表日期：

    2025年11月5日

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  • Hangyan Shi,
  • Yingxian Zhang,
  • Zhenglong Li,
  • Fan Gao,
  • Xinqiang Wang,
  • Yaxiong Yang,
  • Yanxia Liu,
  • Xuezhang Xiao,
  • Fang Fang,
  • Wen-Gang Cui

摘要

TiFe alloys are AB-based hydrogen storage materials with unique characteristics and a wide range of applications. However, the presence of impurity gases (such as O2, CO, CO2, and CH4) has a considerable impact on the hydrogen storage capacity and kinetics of TiFe alloys, drastically limiting their practical application in hydrogen storage. Consequently, in this study, we investigated the hydrogen absorption kinetics and cycling performance of the TiFe0.9 alloy in the presence of common impurity gases (including CH4, CO, CO2, and O2) and determined the corresponding poisoning mechanisms. Specifically, we found that CH4 did not react with the alloy but acted through physical coverage. In contrast, CO and CO2 occupy the active sites for H2, significantly impeding the dissociation and absorption of H2. In addition, O2 reacts directly with the alloy to form a passivating layer that prevents hydrogen absorption. These findings were further corroborated by in situ Fourier transform infrared spectrometry (FTIR) and density functional theory (DFT). The relationship between the adsorption energies of the impurity gases and hydrogen obtained through DFT calculations complements the experimental results. Understanding these poisoning behaviors is crucial for designing Ti-based high-entropy hydrogen storage alloy alloys with enhanced resistance to poisoning.