Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes

We present the combined results of ab initio and molecular mechanical calculations, computer simulations, and adsorption isotherms investigations of CH₄ adsorbed on HiPco single-walled carbon nanotubes. Isotherms and adsorption energies obtained in our model and simulations are in good agreement wit...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Albesa, Alberto Gustavo, Fertitta, Abel Edgardo, Vicente, José Luis
Formato: Articulo
Lenguaje:Inglés
Publicado: 2010
Materias:
Ciencias Exactas
Química
Adsorption
Binding energy
Carbon
Carbon nanotubes
Nanotubes
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/151306
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-151306
record_format dspace
spelling I19-R120-10915-1513062023-04-11T20:08:22Z http://sedici.unlp.edu.ar/handle/10915/151306 issn:0743-7463 issn:1520-5827 Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes Albesa, Alberto Gustavo Fertitta, Abel Edgardo Vicente, José Luis 2010-01 2023-04-11T18:22:07Z en Ciencias Exactas Química Adsorption Binding energy Carbon Carbon nanotubes Nanotubes We present the combined results of ab initio and molecular mechanical calculations, computer simulations, and adsorption isotherms investigations of CH₄ adsorbed on HiPco single-walled carbon nanotubes. Isotherms and adsorption energies obtained in our model and simulations are in good agreement with ours and others experimental results. The theoretical analysis conducted for various homogeneous bundles of close-ended and open-ended tubes confirm not only the adsorption in at least two different stages but also the role played by each of the different adsorption sites on the nanotube bundles. The study of different site and nanotube sizes allows us to establish the presence of open tubes in the as-produced HiPco bundles, without regarding the role that adsorption in large interstitial channels may play. Our results also show that predicted scenarios, for the mechanism and the preferential adsorption sites depend on the size of the nanotubes and those of the bundles. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas Articulo Articulo http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) application/pdf 786-795
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
Adsorption
Binding energy
Carbon
Carbon nanotubes
Nanotubes
spellingShingle Ciencias Exactas
Química
Adsorption
Binding energy
Carbon
Carbon nanotubes
Nanotubes
Albesa, Alberto Gustavo
Fertitta, Abel Edgardo
Vicente, José Luis
Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
topic_facet Ciencias Exactas
Química
Adsorption
Binding energy
Carbon
Carbon nanotubes
Nanotubes
description We present the combined results of ab initio and molecular mechanical calculations, computer simulations, and adsorption isotherms investigations of CH₄ adsorbed on HiPco single-walled carbon nanotubes. Isotherms and adsorption energies obtained in our model and simulations are in good agreement with ours and others experimental results. The theoretical analysis conducted for various homogeneous bundles of close-ended and open-ended tubes confirm not only the adsorption in at least two different stages but also the role played by each of the different adsorption sites on the nanotube bundles. The study of different site and nanotube sizes allows us to establish the presence of open tubes in the as-produced HiPco bundles, without regarding the role that adsorption in large interstitial channels may play. Our results also show that predicted scenarios, for the mechanism and the preferential adsorption sites depend on the size of the nanotubes and those of the bundles.
format Articulo
Articulo
author Albesa, Alberto Gustavo
Fertitta, Abel Edgardo
Vicente, José Luis
author_facet Albesa, Alberto Gustavo
Fertitta, Abel Edgardo
Vicente, José Luis
author_sort Albesa, Alberto Gustavo
title Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
title_short Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
title_full Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
title_fullStr Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
title_full_unstemmed Comparative Study of Methane Adsorption on Single-Walled Carbon Nanotubes
title_sort comparative study of methane adsorption on single-walled carbon nanotubes
publishDate 2010
url http://sedici.unlp.edu.ar/handle/10915/151306
work_keys_str_mv AT albesaalbertogustavo comparativestudyofmethaneadsorptiononsinglewalledcarbonnanotubes
AT fertittaabeledgardo comparativestudyofmethaneadsorptiononsinglewalledcarbonnanotubes
AT vicentejoseluis comparativestudyofmethaneadsorptiononsinglewalledcarbonnanotubes
_version_ 1765659941974048768

Ejemplares similares