Repositorio Institucional
Repositorio Institucional
CONICET Digital
  • Inicio
  • EXPLORAR
    • AUTORES
    • DISCIPLINAS
    • COMUNIDADES
  • Estadísticas
  • Novedades
    • Noticias
    • Boletines
  • Ayuda
    • General
    • Datos de investigación
  • Acerca de
    • CONICET Digital
    • Equipo
    • Red Federal
  • Contacto
JavaScript is disabled for your browser. Some features of this site may not work without it.
  • INFORMACIÓN GENERAL
  • RESUMEN
  • ESTADISTICAS
 
Artículo

First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide

Robledo, Carla BelénIcon ; Rojas, Mariana IsabelIcon ; Camara, Osvaldo RaulIcon ; Leiva, Ezequiel Pedro M.Icon
Fecha de publicación: 01/2014
Editorial: Pergamon-Elsevier Science Ltd.
Revista: International Journal of Hydrogen Energy
ISSN: 0360-3199
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Otras Ciencias Químicas

Resumen

By means of Density Functional Theory (DFT) calculations we investigated the optimal pore size for reduced graphite oxide (GOH) to favor hydrogen storage and to prevent oxygen interference. The interlayer distance of GOH is found to increase with oxygen content, given by the number of hydroxyl groups. Four types of GOHs were considered, with O/C ratio within a 0.09–0.38 range. In the case of the highest O/C ratio considered, 0.38, a spontaneous redox-reaction between hydroxyl groups delivering a water molecule and an epoxy group was found. Thus, GOHs with high O/C ratio are not recommended for hydrogen storage. In these materials the absorption energy values of hydrogen is in the range of −0.2 and −0.5 eV/molecule, that is within the values expected to allow an efficient storage. The best GOH for hydrogen storage was found to be that with a 0.09 O/C ratio since it has the largest void space and adequate absorption energy, −0.52 eV/molecule. On the other hand, oxygen absorption energy is lower in absolute value than that of hydrogen, which favors absorption of the latter, thus creating adequate conditions for its storage without oxygen interference.
Palabras clave: Hydrogen Storage , Reduced Graphite Oxide , Nanoporous Material , Density Functional Theory
Ver el registro completo
 
Archivos asociados
Thumbnail
 
Tamaño: 1.581Mb
Formato: PDF
.
Descargar
Licencia
info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/31379
DOI: http://dx.doi.org/10.1016/j.ijhydene.2013.12.206
URL: http://www.sciencedirect.com/science/article/pii/S036031991400007X
Colecciones
Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Citación
Camara, Osvaldo Raul; Rojas, Mariana Isabel; Robledo, Carla Belén; Leiva, Ezequiel Pedro M.; First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide; Pergamon-Elsevier Science Ltd.; International Journal of Hydrogen Energy; 39; 9; 1-2014; 4396-4403
Compartir
Altmétricas
 

Enviar por e-mail
Separar cada destinatario (hasta 5) con punto y coma.
  • Facebook
  • X Conicet Digital
  • Instagram
  • YouTube
  • Sound Cloud
  • LinkedIn

Los contenidos del CONICET están licenciados bajo Creative Commons Reconocimiento 2.5 Argentina License

https://www.conicet.gov.ar/ - CONICET

Inicio

Explorar

  • Autores
  • Disciplinas
  • Comunidades

Estadísticas

Novedades

  • Noticias
  • Boletines

Ayuda

Acerca de

  • CONICET Digital
  • Equipo
  • Red Federal

Contacto

Godoy Cruz 2290 (C1425FQB) CABA – República Argentina – Tel: +5411 4899-5400 repositorio@conicet.gov.ar
TÉRMINOS Y CONDICIONES