Hydrogen peroxide adsorption on Fe-filled single-walled carbon nanotubes: a theoretical study

Moreno, J.; Kasai, Koichiro; David, Melanie; Nakanishi, Hiroshi; Kasai, Hideaki

doi:10.1088/0953-8984/21/6/064219

Cited by 10 publications

(3 citation statements)

References 30 publications

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“…They can also be decorated and modified to tailor to specific applications: i.e. metal-filled SWCNTs with modified electronic and magnetic properties [8][9][10][11][12][13]. Hydrogen fuel cells have been the subject of interest in the search for alternative sources of energy.…”

Section: Introductionmentioning

confidence: 99%

A computational study on the effect of local curvature on the adsorption of oxygen on single-walled carbon nanotubes

Moreno

Aspera

David

et al. 2015

Carbon

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a b s t r a c tWe investigated the effect of local curvature on the adsorption of oxygen on single-walled carbon nanotubes based on density functional theory calculations with van der Waals corrections. The results showed that as the curvature increases, the interaction of the nanotubes with oxygen increases as well. An oxygen atom was strongly chemisorbed on the bridge site of the nanotubes accompanied by a significant transfer of charge from the surface to the oxygen atom. Larger curvature enhanced both the adsorption energy and charge transfer due to the greater strain on the carbon atoms that led to a better interaction with oxygen. The oxygen molecule was physisorbed on the nanotubes with the interaction arising mostly from the long-range van der Waals interactions. The adsorption energy was also enhanced by greater curvature. The results were compared with the flat graphene sheet to confirm the effects of surface curvature.

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Section: Introductionmentioning

confidence: 99%

A computational study on the effect of local curvature on the adsorption of oxygen on single-walled carbon nanotubes

Moreno

Aspera

David

et al. 2015

Carbon

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“…Many living organisms intentionally produce H 2 O 2 for several purposes, such as killing pathogens, host defense, and for cellular signaling [ 45 , 46 ]. Moreover, H 2 O 2 is a strong oxidizing agent that has been widely used as a cleaning and disinfectant agent [ 47 , 48 ].…”

Section: Introductionmentioning

confidence: 99%

Pt-, Rh-, Ru-, and Cu-Single-Wall Carbon Nanotubes Are Exceptional Candidates for Design of Anti-Viral Surfaces: A Theoretical Study

Aasi

Aghaei

Moore

et al. 2020

IJMS

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As SARS-CoV-2 is spreading rapidly around the globe, adopting proper actions for confronting and protecting against this virus is an essential and unmet task. Reactive oxygen species (ROS) promoting molecules such as peroxides are detrimental to many viruses, including coronaviruses. In this paper, metal decorated single-wall carbon nanotubes (SWCNTs) were evaluated for hydrogen peroxide (H2O2) adsorption for potential use for designing viral inactivation surfaces. We employed first-principles methods based on the density functional theory (DFT) to investigate the capture of an individual H2O2 molecule on pristine and metal (Pt, Pd, Ni, Cu, Rh, or Ru) decorated SWCNTs. Although the single H2O2 molecule is weakly physisorbed on pristine SWCNT, a significant improvement on its adsorption energy was found by utilizing metal functionalized SWCNT as the adsorbent. It was revealed that Rh-SWCNT and Ru-SWCNT systems demonstrate outstanding performance for H2O2 adsorption. Furthermore, we discovered through calculations that Pt- and Cu-decorated SWNCT-H2O2 systems show high potential for filters for virus removal and inactivation with a very long shelf-life (2.2 × 1012 and 1.9 × 108 years, respectively). The strong adsorption of metal decorated SWCNTs and the long shelf-life of these nanomaterials suggest they are exceptional candidates for designing personal protection equipment against viruses.

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“…However, there are rather few studies dealing with the detailed investigation of the H 2 O 2 decomposition path(s) on the basis of an identification of reaction mechanism and possible intermediate species. Recently, Moreno et al investigated the adsorption of H 2 O 2 on Fe‐filled CNTs by means of density functional theory (DFT) calculations. Their results showed the possibility of Fe‐filled CNTs as a catalyst material for proton exchange membrane fuel cell.…”

Section: Introductionmentioning

confidence: 99%

Sensing and catalytic decomposition of hydrogen peroxide by silicon carbide nanotubes: A DFT study

Nurazar

Ebrahimi

Esrafili

et al. 2015

Int J of Quantum Chemistry

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In this study, by carrying out detailed density functional theory calculations, we investigate the adsorption and stepwise decomposition of hydrogen peroxide (H 2 O 2 ) over (6,0) and (7,0) zigzag silicon carbide nanotubes (SiCNTs). The results indicate that the H 2 O 2 can be adsorbed on the exterior surface of the SiCNTs with noticeable adsorption energies and charge transfers. To gain insight into the catalytic activity of the surface, the interaction between the H 2 O 2 and SiCNT is analyzed by detailed electronic analysis such as adsorption energy, charge density difference and activation barrier. The decomposition of H 2 O 2 into O 2 and H 2 species can be viewed as the kinetically preferred reaction pathway for dehydrogenation of hydrogen peroxide over SiCNTs. There is also a curvature effect on the dehydrogenation kinetics of hydrogen peroxide, that small diameter SiCNTs with large curvature would be beneficial for decomposition of H 2 O 2 .

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Hydrogen peroxide adsorption on Fe-filled single-walled carbon nanotubes: a theoretical study

Cited by 10 publications

References 30 publications

A computational study on the effect of local curvature on the adsorption of oxygen on single-walled carbon nanotubes

A computational study on the effect of local curvature on the adsorption of oxygen on single-walled carbon nanotubes

Pt-, Rh-, Ru-, and Cu-Single-Wall Carbon Nanotubes Are Exceptional Candidates for Design of Anti-Viral Surfaces: A Theoretical Study

Sensing and catalytic decomposition of hydrogen peroxide by silicon carbide nanotubes: A DFT study

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