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<p>The separation of Xe and Kr remains a significant challenge due to their similar physical and chemical properties as well as comparable molecular sizes. Applying an electric field to adsorbents can induce a polarized environment, thereby facilitating Xe/Kr separation. Moreover, the controlled application and removal of an electric field enables reversible gas separation and adsorbent regeneration. The BC3 monolayer possesses excellent stability and abundant adsorption sites, making it a promising candidate for the controlled separation of Xe/Kr. Theoretical simulations reveal that applying a negative electric field of − 0.005&#xa0;a.u. to the BC3 monolayer not only promotes effective adsorption but also achieves optimal Xe/Kr separation performance. The adsorption energies of Xe and Kr on the BC3 monolayer are − 1.00&#xa0;eV and − 0.53&#xa0;eV, respectively, with an adsorption energy difference ratio as high as 90%. Charge density difference analyses indicate that the strong interactions between BC3 and Xe/Kr are primarily governed by electrostatic forces. Furthermore, the adsorption and desorption of Xe on BC3 can be controlled by switching the electric field on and off, allowing for the reuse of the adsorbent. This study provides a novel strategy for experimental research by utilizing electric field modulation to achieve efficient and reversible Xe/Kr separation.</p>

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Controlled separation of Xe/Kr on BC3 monolayer by applying an electric field: A DFT study

  • 期刊论文

  • 发表日期：

    2026年3月29日

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  • Qu Mengnan,
  • Qian Wenbin,
  • Wang Xiuxiu,
  • Du Aijun,
  • Sun Qiao

摘要

The separation of Xe and Kr remains a significant challenge due to their similar physical and chemical properties as well as comparable molecular sizes. Applying an electric field to adsorbents can induce a polarized environment, thereby facilitating Xe/Kr separation. Moreover, the controlled application and removal of an electric field enables reversible gas separation and adsorbent regeneration. The BC3 monolayer possesses excellent stability and abundant adsorption sites, making it a promising candidate for the controlled separation of Xe/Kr. Theoretical simulations reveal that applying a negative electric field of − 0.005 a.u. to the BC3 monolayer not only promotes effective adsorption but also achieves optimal Xe/Kr separation performance. The adsorption energies of Xe and Kr on the BC3 monolayer are − 1.00 eV and − 0.53 eV, respectively, with an adsorption energy difference ratio as high as 90%. Charge density difference analyses indicate that the strong interactions between BC3 and Xe/Kr are primarily governed by electrostatic forces. Furthermore, the adsorption and desorption of Xe on BC3 can be controlled by switching the electric field on and off, allowing for the reuse of the adsorbent. This study provides a novel strategy for experimental research by utilizing electric field modulation to achieve efficient and reversible Xe/Kr separation.