Theoretical study of hydrogen adsorption in oxygen functionalized carbon slit pores

H2 adsorption isotherms were generated by means of grand canonical Monte Carlo simulation (GCMC) for slit-shaped pores with variations of chemical heterogeneity, introduced by “virtually” grafting epoxy or hydroxyl functional groups on the pore walls. Upon grafting the energetic landscapes inside the pores change significantly while the calculated isotherms reveal that in general the density of the adsorbed phase increases with increasing surface oxygen content. A set of oxidized microporous carbon H2 adsorption kernels have been constructed and used to investigate the role of the pore model on GCMC based pore size distributions of functionalized carbons. It has been concluded that PSDs are sensitive functions of the adsorbent model used.

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► Heterogeneity in slit carbon pores is introduced by grafting oxygen functionalities on walls.
► H2 adsorption inside the pores is simulated at 77 K by the gcMC method.
► Five kernels have been constructed for different oxidation types and degrees of the pore walls.
► The function of the pore size distribution is sensitive to the adsorption system model used.