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Insight into the adsorption mechanism of benzene in HY zeolites: the effect of loading

机译：洞察Hy沸石中苯的吸附机制：载荷效果

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An interesting two-stage adsorption mechanism was first proposed for the benzene/HY system by Metropolic Monte Carlo (MMC) simulations at loadings below and above an “inflection point”, and were composed of processes labeled “ideal adsorption” and “insertion adsorption”, respectively. Below the inflection point (from infinite dilution up to 32 molecule/UC for all Si?:?Al ratios), benzenes were located on the sorption sites inside the supercages with an ideal adsorption geometry configuration, which is in accordance with previous studies. Above the inflection point, the benzene molecule tended to insert into the space between existing adsorbed benzenes, and no obvious rearrangement was observed for previously adsorbed benzenes. It was found that the proposed adsorption mechanism existed independently of the Si?:?Al ratio, while the inflection point shifted to a higher loading for zeolite with a lower Si?:?Al ratio. This is due to increased utilization of the 12-T ring caused by the contribution of the H1 site in zeolite with a lower Si?:?Al ratio, which result in less crowed adsorption at loadings approaching saturation.
机译：首先通过在下面的载荷和高于“拐点”的装载机上，通过大都市蒙特卡罗（MMC）模拟来提出一个有趣的两阶段吸附机制，并由“拐点”的载荷模拟，并且由标记为“理想吸附”和“插入吸附”的方法组成， 分别。低于拐点（从无限稀释至32个分子/ UC的所有Si？：α：α，比例），苯容均位于叠片内的吸附点，具有理想的吸附几何构型，这与先前的研究一起。在拐点之上，苯分子倾向于插入现有吸附苯之间的空间中，并且没有观察到以前吸附的苯的明显重排。发现所提出的吸附机制独立于Si？：α，而拐点与沸石的更高负载较低，具有较低的Si？：ΔAl比。这是由于在沸石中的H1位点的贡献引起的12-T环的利用率增加了，其比例是：ΔAl比，这导致在接近饱和度的载荷时较少地吸附。

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