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<p>This article employs molecular dynamics (MD) simulations to investigate the adsorption behavior of formaldehyde, a highly toxic compound that can cause cancer, on pure and metal-functionalized TiO<sub>2</sub> nanoadsorbent materials. The primary objective of this work is to investigate the impact of metal functionalization (Ni, Fe) on the adsorption capacity and mechanisms of TiO<sub>2</sub> for formaldehyde removal; thus, the paper explores strategies that could be useful for environmental remediation. A 200-ns timeframe was used to carry out these simulations in three different scenarios, which were (1) formaldehyde adsorption on pure TiO<sub>2</sub>, (2) formaldehyde adsorption on Ni-functionalized TiO<sub>2</sub>, and (3) formaldehyde adsorption on Fe-functionalized TiO<sub>2</sub>. In these simulations, the same set of conditions was used to make them comparable. Energy calculations, radius of gyration (RG), root mean square deviation (RMSD), and root mean square fluctuation (RMSF) were employed to examine the simulation data. It is shown that the functionalization of TiO<sub>2</sub> with metals significantly enhances the adsorption capacity of TiO<sub>2</sub> for formaldehyde removal. It is worth noting that the highest adsorption rate was achieved for Ni-functionalized TiO<sub>2</sub>, followed by Fe-functionalized TiO<sub>2</sub>, and pure TiO<sub>2</sub> was in third place. The obtained results can help design more effective TiO<sub>2</sub>-based nanoadsorbents for removing formaldehyde, reducing environmental problems caused by this compound.</p>

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In-Silico Study of Formaldehyde Adsorption on Pure and Functionalized TiO2 Nanoadsorbents: A Molecular Dynamics Simulation Approach

  • 期刊论文

  • 发表日期：

    2025年7月16日

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  • Alaa S. Alwan,
  • Nawras A. Alwan,
  • May Jaleel Abed,
  • Layth S. Jasim,
  • Hossein Ali Khonakdar

摘要

This article employs molecular dynamics (MD) simulations to investigate the adsorption behavior of formaldehyde, a highly toxic compound that can cause cancer, on pure and metal-functionalized TiO2 nanoadsorbent materials. The primary objective of this work is to investigate the impact of metal functionalization (Ni, Fe) on the adsorption capacity and mechanisms of TiO2 for formaldehyde removal; thus, the paper explores strategies that could be useful for environmental remediation. A 200-ns timeframe was used to carry out these simulations in three different scenarios, which were (1) formaldehyde adsorption on pure TiO2, (2) formaldehyde adsorption on Ni-functionalized TiO2, and (3) formaldehyde adsorption on Fe-functionalized TiO2. In these simulations, the same set of conditions was used to make them comparable. Energy calculations, radius of gyration (RG), root mean square deviation (RMSD), and root mean square fluctuation (RMSF) were employed to examine the simulation data. It is shown that the functionalization of TiO2 with metals significantly enhances the adsorption capacity of TiO2 for formaldehyde removal. It is worth noting that the highest adsorption rate was achieved for Ni-functionalized TiO2, followed by Fe-functionalized TiO2, and pure TiO2 was in third place. The obtained results can help design more effective TiO2-based nanoadsorbents for removing formaldehyde, reducing environmental problems caused by this compound.