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: Research - revisión exhaustivaArticle

  • 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.

IdiomaEnglish
Páginas4179-4189
Número de páginas11
PublicaciónPhysical Chemistry Chemical Physics
Volumen19
Número de edición6
DOI
EstadoPublished - 2017

Huella dactilar

Graphite
Formaldehyde
Density functional theory
Desorption
Iron
Adsorption
formaldehyde
graphene
desorption
density functional theory
iron
adsorption
Carbon Monoxide
interactions
Adsorbents
adsorbents
Organic compounds
Electronic structure
Conformations
Molecular dynamics

ASJC Scopus subject areas

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

Citar esto

@article{ecee5ef52e2b47a8a0e18bb203666541,
title = "Adsorption/desorption process of formaldehyde onto iron doped graphene: A theoretical exploration from density functional theory calculations",
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.",
author = "Diego Cortés-Arriagada and Nery Villegas-Escobar and Sebastián Miranda-Rojas and Alejandro Toro-Labbé",
year = "2017",
doi = "10.1039/c6cp07710b",
volume = "19",
pages = "4179--4189",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "6",

}

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: Research - revisión exhaustivaArticle

TY - JOUR

T1 - Adsorption/desorption process of formaldehyde onto iron doped graphene

T2 - Physical Chemistry Chemical Physics

AU - Cortés-Arriagada,Diego

AU - Villegas-Escobar,Nery

AU - Miranda-Rojas,Sebastián

AU - Toro-Labbé,Alejandro

PY - 2017

Y1 - 2017

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=85019668586&partnerID=8YFLogxK

U2 - 10.1039/c6cp07710b

DO - 10.1039/c6cp07710b

M3 - Article

VL - 19

SP - 4179

EP - 4189

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 6

ER -