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<p>Formaldehyde (H<sub>2</sub>CO) is a highly toxic and carcinogenic gas that must be detected and monitored using efficient chemical sensors. Graphene-based materials are thought to be superior for adsorption and detection of harmful gasses due to their large surface area and tunable electrical properties in the presence of adsorbates. Therefore, in this work, we systematically investigated the H<sub>2</sub>CO adsorption properties on intrinsic and modified (vacancy and doping) graphene surfaces. Spin-polarized density functional theory calculations performed show that the adsorption behaviour of H<sub>2</sub>CO on graphene surfaces is affected by doping (Be, B and F) and carbon vacancy. Among the different dopants used, Be-doped graphene shows the highest binding energy for H<sub>2</sub>CO adsorption and is higher than pristine graphene. Moreover, different H<sub>2</sub>CO adsorption configurations are explored on the graphene surfaces. The analysis of binding energies, adsorption lengths, and charge transfer shows that H<sub>2</sub>CO is physisorbed on the surface by weak van der Waals interactions.</p> Graphical abstract <p>Formaldehyde (H2CO) is a highly toxic and carcinogenic gas that must be monitored and removed using efficient materials. Spin-polarized density functional theory calculations performed show that the adsorption behavior of H2CO on graphene surfaces is affected by doping (Be, B, and F) and carbon vacancy.</p> <p></p>

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Adsorption properties of formaldehyde on pristine and doped graphene: A first principle DFT study

  • 期刊论文

  • 发表日期：

    2026年2月28日

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  • Suraj Shivaji Yele,
  • Tijo Vazhappilly

摘要

Formaldehyde (H2CO) is a highly toxic and carcinogenic gas that must be detected and monitored using efficient chemical sensors. Graphene-based materials are thought to be superior for adsorption and detection of harmful gasses due to their large surface area and tunable electrical properties in the presence of adsorbates. Therefore, in this work, we systematically investigated the H2CO adsorption properties on intrinsic and modified (vacancy and doping) graphene surfaces. Spin-polarized density functional theory calculations performed show that the adsorption behaviour of H2CO on graphene surfaces is affected by doping (Be, B and F) and carbon vacancy. Among the different dopants used, Be-doped graphene shows the highest binding energy for H2CO adsorption and is higher than pristine graphene. Moreover, different H2CO adsorption configurations are explored on the graphene surfaces. The analysis of binding energies, adsorption lengths, and charge transfer shows that H2CO is physisorbed on the surface by weak van der Waals interactions.

Graphical abstract

Formaldehyde (H2CO) is a highly toxic and carcinogenic gas that must be monitored and removed using efficient materials. Spin-polarized density functional theory calculations performed show that the adsorption behavior of H2CO on graphene surfaces is affected by doping (Be, B, and F) and carbon vacancy.