Contents

• Dihydrogen physisorption
  • Methodology of calculations
    • Fugacity
    • Approximations and inaccuracies of the model
      • Interaction potential
      • The ideal gas approximation
      • Neglect of the coupling of the guest motion and host vibrations
      • Neglect of the internal degrees of freedom of the guest
      • Model of the host structure
      • Grid density
  • Interaction potential
    • Computational details and models
    • Extrapolation to graphene surface
    • Many H-PAH interactions
    • H C Potential
    • Empiric entropy estimation
  
  
• Carbon host systems
  • Physisorption on graphene
    • Mono- and double layer models
    • Real gas physisorption
  • Graphene spacers
    • Layer-layer separation
    • CIG storage capacities
    • Hydrogen diffusion
  • SWCNTs and Carbon foams
    • SWCNT and bundles
      • Isolated SWCNT
      • Bundles of nanotubes
    • Carbon foams
  • Graphite and fullerene modifications
    • Dislocations in graphite
    • Cfullerites
  
  
• Bibliography