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首页> 外文会议>NATO Advanced Study Institute on New Trends in Intercalation Compounds for Energy Storage, Sep 22-Oct 2, 2001, Sozopol, Bulgaria >CRITICAL REVIEW of H/CARBON LITERATURE AND AB INITIO RESEARCH FOR A CHEMICAL SITE BETWEEN TWO CORONENES
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CRITICAL REVIEW of H/CARBON LITERATURE AND AB INITIO RESEARCH FOR A CHEMICAL SITE BETWEEN TWO CORONENES

机译：两种酮之间化学位的H /碳文学和从头算研究的批判性回顾

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A survey of the recent literature on adsorption shows that H_2 storage in the porosity of carbon solids is an active field of research. The results over 15 experimental studies show results ranging from 1.5 to 67% (in mass) of H_2 storage, near normal conditions of temperature and pressure. Common sense and theoretical works evidenced that the large value of storing capacity cannot be accounted from physisorption and capillary condensation so far up from the bulk H_2 critical temperature. Many of the experimental results show rather small storing ability of hydrogen (less than the US Department of Energy requirement: 6.5%) Some parameters of the problem may not have been correctly controlled. Indeed, four different research teams notice that - of the H_2 introduced under pressure remains actually for 24 hours or needs a 100℃ heating to remove. After a critical review of literature, we came to the conclusion that some parameters are not well understood. We started an ab initio study aiming at finding the conditions for weak chemisorption of H_2 or H° confined between two coronenes molecules: we compute the 0 K ab initio adsorption potential energy for H_2 and H°between two coronene molecules as a function of the intercoronene distance. We demonstrate that H_2 can only physisorb (with a potential well of 49 meV at 7.5 A taking into account dispersion interactions) and that H° is able to chemically bridge two superimposed C-p orbitals.
机译：对吸附的最新文献的调查表明，碳固体孔隙中H_2的储存是一个活跃的研究领域。超过15个实验研究的结果表明，在接近正常温度和压力条件下，H_2储存的质量范围为1.5％至67％（质量）。常识和理论工作证明，储能的巨大价值无法通过物理吸附和毛细管凝结来解释，因此远未达到整体H_2临界温度。许多实验结果表明，氢气的存储能力非常小（低于美国能源部的要求：6.5％）。问题的某些参数可能未得到正确控制。实际上，四个不同的研究小组注意到，在压力下引入的H_2实际上保持24小时或需要100℃加热才能除去。在对文献进行批判性审查之后，我们得出的结论是某些参数没有得到很好的理解。我们开始了从头算的研究，旨在寻找限制在两个Coronenes分子之间的H_2或H°的弱化学吸附的条件：我们计算两个冠冕分子之间的H_2和H°的0 K从头算势能，距离。我们证明H_2只能发生物理吸附（考虑到分散相互作用，在7.5 A时的势阱为49 meV），并且H°能够化学桥接两个重叠的C-p轨道。

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