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Hydrogen storage inside graphene-oxide frameworks

机译：氧化石墨烯框架内的氢存储

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In this paper, we use applied mathematical modelling to investigate the storage of hydrogen molecules inside graphene-oxide frameworks, which comprise two parallel graphenes rigidly separated by perpendicular ligands. Hydrogen uptake is calculated for graphene-oxide frameworks using the continuous approximation and an equation of state for both the bulk and adsorption gas phases. We first validate our approach by obtaining results for two parallel graphene sheets. This result agrees well with an existing theoretical result, namely 1.85wt% from our calculations, and 2wt% arising from an abinitio and grand canonical Monte Carlo calculation. This provides confidence to the determination of the hydrogen uptake for the four graphene-oxide frameworks, GOF-120, GOF-66, GOF-28 and GOF-6, and we obtain 1.68, 2, 6.33 and 0wt%, respectively. The high value obtained for GOF-28 may be partly explained by the fact that the benzenediboronic acid pillars between graphene sheets not only provide mechanical support and porous spaces for the molecular structure but also provide the higher binding energy to enhance the hydrogen storage inside graphene-oxide frameworks. For the other three structures, this binding energy is not as large in comparison to that of GOF-28 and this effect diminishes as the ligand density decreases. In the absence of conflicting data, the present work indicates GOF-28 as a likely contender for practical hydrogen storage
机译：在本文中，我们使用应用数学模型研究了氢分子在石墨烯-氧化物骨架中的存储，该骨架包含两个被垂直配体刚性分隔的平行石墨烯。使用连续逼近和本体和吸附气相的状态方程，计算了氧化石墨烯骨架的氢吸收量。我们首先通过获得两个平行石墨烯片的结果来验证我们的方法。该结果与现有的理论结果非常吻合，即从我们的计算得出的结果为1.85wt％，而从二元和大正则蒙特卡罗计算得出的结果为2wt％。这为确定四个石墨烯-氧化物骨架GOF-120，GOF-66，GOF-28和GOF-6的氢吸收提供了信心，我们分别获得了1.68％，2％，6.33％和0wt％。 GOF-28获得的高值可以部分解释为石墨烯片之间的苯二硼酸柱不仅为分子结构提供了机械支撑和多孔空间，而且还提供了更高的结合能以增强石墨烯内部的氢存储。氧化物框架。对于其他三个结构，该结合能与GOF-28相比并不大，并且随着配体密度的降低，这种作用减弱。在没有相互矛盾的数据的情况下，本研究表明GOF-28可能是实际储氢的竞争者。

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