Scholarlink

<p>The theoretical analysis of multilayer NH<sub>3</sub> adsorption on activated carbons for air purification is reported. Experimental NH<sub>3</sub> adsorption isotherms at 278–318 K of commercial activated carbon, with and without zinc sulfate doping, were simulated using statistical physics theory. A double-layer adsorption model fitted NH<sub>3</sub> adsorption on raw commercial activated carbon where molecular aggregation was absent. The modeling results suggest a multilayer NH<sub>3</sub> adsorption process, with up to 4 layers, occurred for the doped activated carbon modified with zinc sulfate. NH<sub>3</sub> adsorption using both activated carbon samples was exothermic and their saturation adsorption capacities decreased as gas temperature increased. Activated carbon treated with zinc sulfate showed better NH<sub>3</sub> separation properties than those of the undoped adsorbent. Calculated adsorption energies suggested that strong hydrogen bonding interactions were expected to play a relevant role in NH<sub>3</sub> adsorption using both activated carbons. Thermodynamic parameters were interpreted to provide macroscopic insights of NH<sub>3</sub> adsorption. Overall, this manuscript reports statistical physics-based study of NH₃ adsorption on ZnSO₄-modified activated carbon, which allows to hypothesize that surface functionalization may change the mechanism from two adsorbed layers with non-aggregated adsorption to multilayer aggregation (up to four layers). Contrary to classical models, this modeling approach provides microscopic and thermodynamic parameters that offer theoretical mechanistic insight into how surface chemistry governs adsorption behavior.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Integrated thermodynamic analysis and molecular modeling of NH3 adsorption on zinc-sulfate-modified activated carbon

  • 期刊论文

  • 发表日期：

    2026年5月8日

查看全文
  • Lotfi Sellaoui,
  • Cécile Vallières,
  • Rihab Ghorbali,
  • Barbara Ernst,
  • Mounir Ben El Hadj Rhouma,
  • Adrian Bonilla-Petriciolet

摘要

The theoretical analysis of multilayer NH3 adsorption on activated carbons for air purification is reported. Experimental NH3 adsorption isotherms at 278–318 K of commercial activated carbon, with and without zinc sulfate doping, were simulated using statistical physics theory. A double-layer adsorption model fitted NH3 adsorption on raw commercial activated carbon where molecular aggregation was absent. The modeling results suggest a multilayer NH3 adsorption process, with up to 4 layers, occurred for the doped activated carbon modified with zinc sulfate. NH3 adsorption using both activated carbon samples was exothermic and their saturation adsorption capacities decreased as gas temperature increased. Activated carbon treated with zinc sulfate showed better NH3 separation properties than those of the undoped adsorbent. Calculated adsorption energies suggested that strong hydrogen bonding interactions were expected to play a relevant role in NH3 adsorption using both activated carbons. Thermodynamic parameters were interpreted to provide macroscopic insights of NH3 adsorption. Overall, this manuscript reports statistical physics-based study of NH₃ adsorption on ZnSO₄-modified activated carbon, which allows to hypothesize that surface functionalization may change the mechanism from two adsorbed layers with non-aggregated adsorption to multilayer aggregation (up to four layers). Contrary to classical models, this modeling approach provides microscopic and thermodynamic parameters that offer theoretical mechanistic insight into how surface chemistry governs adsorption behavior.