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Adsorption and Diffusion of Hydrogen in Carbon Honeycomb.

Qin QinTingwei SunHanxiao WangPascal BraultHaojie AnLu XieQing Peng
Published in: Nanomaterials (Basel, Switzerland) (2020)
Carbon honeycomb has a nanoporous structure with good mechanical properties including strength. Here we investigate the adsorption and diffusion of hydrogen in carbon honeycomb via grand canonical Monte Carlo simulations and molecular dynamics simulations including strength. Based on the adsorption simulations, molecular dynamics simulations are employed to study the effect of pressure and temperature for the adsorption and diffusion of hydrogen. To study the effect of pressure, we select the 0.1, 1, 5, 10, 15, and 20 bars. Meanwhile, we have studied the hydrogen storage capacities of the carbon honeycomb at 77 K, 153 K, 193 K, 253 K and 298 K. A high hydrogen adsorption of 4.36 wt.% is achieved at 77 K and 20 bars. The excellent mechanical properties of carbon honeycomb and its unique three-dimensional honeycomb microporous structure provide a strong guarantee for its application in practical engineering fields.
Keyphrases
  • molecular dynamics simulations
  • monte carlo
  • aqueous solution
  • molecular docking
  • molecular dynamics
  • visible light
  • solid state