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<p>In this study, a combination of ab initio calculation (density functional theory) and a thermodynamic approach was applied to investigate the properties of arsenic in exhaust gas emitted from coal-based power plants in various temperature ranges. Also, the mechanism of interaction of aluminum phosphorus nanotube (AlPNT) with various arsenic moieties in the gas phase was studied. The stock gas is rich in trivalent arsenic (As<sup>3+</sup>), while the temperature can remarkably alter its morphological distribution. In the case of temperature &lt; 850&#xa0;K, the trigonal bipyramid form is the governing structure for trioxide moieties. On the other hand, for temperature &gt; 850&#xa0;K, the dominant structure is chain type rather than trigonal bipyramid. This work is devoted to confirming the possibility of arsenic removal from the exhaust gas by using AlPNT as an adsorbent. Also, it should be mentioned that compared with the AlPNTs surface’s performance is high.</p>

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Adsorption of arsenic gas on aluminum phosphorus nanotubes: a combined thermodynamic and theoretical study

  • 期刊论文

  • 发表日期：

    2025年3月14日

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  • Mohamed J. Saadh,
  • Adil Ismael Mohammed,
  • Ali Fawzi Al-Hussainy,
  • Jayanti Makasana,
  • Raman Kumar,
  • Nagaraj Patil,
  • Ankur Kulshreshta,
  • Ruqayyah Haider Ghani,
  • Masoud Alajmi

摘要

In this study, a combination of ab initio calculation (density functional theory) and a thermodynamic approach was applied to investigate the properties of arsenic in exhaust gas emitted from coal-based power plants in various temperature ranges. Also, the mechanism of interaction of aluminum phosphorus nanotube (AlPNT) with various arsenic moieties in the gas phase was studied. The stock gas is rich in trivalent arsenic (As3+), while the temperature can remarkably alter its morphological distribution. In the case of temperature < 850 K, the trigonal bipyramid form is the governing structure for trioxide moieties. On the other hand, for temperature > 850 K, the dominant structure is chain type rather than trigonal bipyramid. This work is devoted to confirming the possibility of arsenic removal from the exhaust gas by using AlPNT as an adsorbent. Also, it should be mentioned that compared with the AlPNTs surface’s performance is high.