Hydrogen adsorption on fluoro-graphene: an estimate by simulation – Archive ouverte HAL

Mahamadou Seydou 1 Moussa Dicko 2 Farida Lamari 2 Francois Maurel 1 Dominique Levesque 3

Mahamadou Seydou, Moussa Dicko, Farida Lamari, Francois Maurel, Dominique Levesque. Hydrogen adsorption on fluoro-graphene: an estimate by simulation. Journal of Energy Challenges and Mechanics, Henry Tan, 2015. ⟨hal-03369450⟩

An estimate of the fluoro-graphene adsorption capacity for hydrogen is determined by Monte Carlo numerical simulations. Structure and symmetry of the atom arrangements in fluoro-graphene have been estimated by experiments and ab-initio computations. A comparison of effective and ab-initio potential for gas adsorption on fluoro-graphene materials is done before mesoscopic simulation setting up. These data allow to determine by ab-initio calculations the molecular interactions between gas molecules and the functionalized graphene materials or to estimate approximate effective atom-atom potentials to describe them. In this work on the basis of computed and effective interactions we calculated the fluoro-graphene adsorption properties of hydrogen up to high pressure both at room and low temperature. The estimation of hydrogen storage at 77K on fluoro-graphene is around 9 wt%.

  • 1. ITODYS (UMR_7086) – Interfaces, Traitements, Organisation et Dynamique des Systèmes
  • 2. LSPM – Laboratoire des Sciences des Procédés et des Matériaux
  • 3. LPTMS – Laboratoire de Physique Théorique et Modèles Statistiques

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