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Increased H2 gravimetric storage capacity in truncated carbon slit pores modeled by Grand Canonical Monte Carlo |
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| Affiliation: | 1. Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211, USA;2. Laboratoire Charles Coulombs, Université Montpellier 2, 34095 Montpellier, France;3. Laboratoire MADIREL, Université Aix-Marseille, 13396 Marseille, France;1. Department of Chemical Engineering, Curtin University, GPO Box U1987, Perth, Western Australia 6845, Australia;2. School of New Energy, Bohai University, Jinzhou 121013, China;1. State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou, 730000, China;2. University of Chinese Academy of Sciences, Beijing, 100081, China;3. Shanghai Aerospace Equipment Manufacturer, Shanghai, 200245, China |
| Abstract: | Hydrogen adsorption in slit shaped pores built up from truncated graphene fragments has been simulated using Grand Canonical Monte Carlo technique and the influence of pore wall edges on hydrogen storage by physisorption has been analyzed. We show that due to the additional gas adsorption at the pore edges the adsorbed gravimetric amount significantly increases (by a factor of two) with respect to models of pores with infinite graphene walls. The contribution of the edges’ adsorption to the total hydrogen uptake is independent of the pore wall shape but it depends on its surface. We also show that the maximum of the excess adsorption shifts towards higher pressures when the edge contribution increases. This information can be used to characterize experimentally structures of porous adsorbents and complement pore size distribution analysis usually performed with gases others than hydrogen. We suggest that porous carbons built from polycyclic hydrocarbons can achieve storage performances required for practical applications. |
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