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<p>Mercury pollution is a serious environmental problem. New nanomaterials for removing mercury from flue gases are suggested. The performance of magnetic CrI₃ nanosheets for mercury removal from flue gas was explored by applying density functional calculation (DFT). The calculations indicate that the CrI<sub>3</sub> surface can adsorb Hg<sup>0</sup> atom at the H site. However, HgO has a larger interaction with the CrI₃ surface and hence higher adsorption energy of − 1.18&#xa0;eV. Introducing oxygen defects on the CrI₃ surface can alter the structure and have effects on the electronic and magnetic properties of the CrI₃ monolayer. O atom acts as an active site for Hg<sup>0</sup> atom adsorption, which significantly increases adsorption energy to − 1.43&#xa0;eV and hence improves Hg<sup>0</sup> removal efficiency.</p><p>Strain can also change the magnetic order and bandgap of the CrI₃ nanosheet, which cause the reduction of the adsorption energy of the Hg<sup>0</sup> on the CrI<sub>3</sub> nanolayer surface. This study can be helpful for the development of more effective and environmentally friendly material for the mercury removal in industrial processes.</p>

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CrI3 nanolayer for Hg removal from gas flue

  • 期刊论文

  • 发表日期：

    2025年9月3日

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  • Banafsheh Noori

摘要

Mercury pollution is a serious environmental problem. New nanomaterials for removing mercury from flue gases are suggested. The performance of magnetic CrI₃ nanosheets for mercury removal from flue gas was explored by applying density functional calculation (DFT). The calculations indicate that the CrI3 surface can adsorb Hg0 atom at the H site. However, HgO has a larger interaction with the CrI₃ surface and hence higher adsorption energy of − 1.18 eV. Introducing oxygen defects on the CrI₃ surface can alter the structure and have effects on the electronic and magnetic properties of the CrI₃ monolayer. O atom acts as an active site for Hg0 atom adsorption, which significantly increases adsorption energy to − 1.43 eV and hence improves Hg0 removal efficiency.

Strain can also change the magnetic order and bandgap of the CrI₃ nanosheet, which cause the reduction of the adsorption energy of the Hg0 on the CrI3 nanolayer surface. This study can be helpful for the development of more effective and environmentally friendly material for the mercury removal in industrial processes.