Jump to main content
Jump to site search

Issue 6, 2017
Previous Article Next Article

Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations

Author affiliations

Abstract

The interaction of formaldehyde (H2CO) onto Fe-doped graphene (FeG) was studied in detail from density functional theory calculations and electronic structure analyses. Our aim was to obtain insights into the adsorption, desorption and sensing properties of FeG towards H2CO, a hazardous organic compound. The adsorption of H2CO was shown to be energetically stable onto FeG, with adsorption energies of up to 1.45 eV and favored in different conformations. This interaction was determined to be mostly electrostatic in nature, where the oxygen plays an important role in this contribution; besides, our quantum molecular dynamics results showed the high stability of the FeG–H2CO interaction at ambient temperature (300 K). All the interactions were determined to be accompanied by an increase in the HOMO–LUMO energy gap with respect to the isolated adsorbent, indicating that FeG is highly sensitive to H2CO with respect to pristine graphene. Finally, it was found that external electric fields of 0.04–0.05 a.u. were able to induce the pollutant desorption from the adsorbent, allowing the adsorbent reactivation for repetitive applications. These results indicate that FeG could be a promising candidate for adsorption/sensing platforms of H2CO.

Graphical abstract: Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations

Back to tab navigation
Please wait while Download options loads

Publication details

The article was received on 10 Nov 2016, accepted on 30 Nov 2016 and first published on 30 Nov 2016


Article type: Paper
DOI: 10.1039/C6CP07710B
Citation: Phys. Chem. Chem. Phys., 2017,19, 4179-4189
  •   Request permissions

    Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations

    D. Cortés-Arriagada, N. Villegas-Escobar, S. Miranda-Rojas and A. Toro-Labbé, Phys. Chem. Chem. Phys., 2017, 19, 4179
    DOI: 10.1039/C6CP07710B

Search articles by author