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

Diego Cortés-Arriagada, Nery Villegas-Escobar, Sebastián Miranda-Rojas, Alejandro Toro-Labbé

Resultado de la investigación: Contribución a la publicaciónArticle

  • 1 Citas

Resumen

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.

Idioma originalEnglish
Páginas (desde - hasta)4179-4189
Número de páginas11
PublicaciónPhysical Chemistry Chemical Physics
Volumen19
Número de edición6
Identificadores de objetos digitales
EstadoPublished - 2017

Huella dactilar

graphene
adsorption
Adsorption
interactions
adsorbents
desorption
Adsorbents
Desorption
formaldehyde
density functional theory
Community Psychiatry
Density functional theory
organic compounds
ambient temperature
contaminants
platforms
electrostatics
molecular dynamics
electronic structure
iron

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Cortés-Arriagada, Diego; Villegas-Escobar, Nery; Miranda-Rojas, Sebastián; Toro-Labbé, Alejandro / Adsorption/desorption process of formaldehyde onto iron doped graphene : A theoretical exploration from density functional theory calculations.

En: Physical Chemistry Chemical Physics, Vol. 19, N.º 6, 2017, p. 4179-4189.

Resultado de la investigación: Contribución a la publicaciónArticle

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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.",
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Adsorption/desorption process of formaldehyde onto iron doped graphene : A theoretical exploration from density functional theory calculations. / Cortés-Arriagada, Diego; Villegas-Escobar, Nery; Miranda-Rojas, Sebastián; Toro-Labbé, Alejandro.

En: Physical Chemistry Chemical Physics, Vol. 19, N.º 6, 2017, p. 4179-4189.

Resultado de la investigación: Contribución a la publicaciónArticle

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T2 - Physical Chemistry Chemical Physics

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AU - Villegas-Escobar,Nery

AU - Miranda-Rojas,Sebastián

AU - Toro-Labbé,Alejandro

PY - 2017

Y1 - 2017

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AB - 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.

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