The adamantane derivatives are promising high-energy-density fuel due to preferable fuel properties, the activity of HY zeolite is key for synthesis adamantane derivatives on account of easy separation from liquid fuels. The effect of acid strength and type of zeolite on activity from DMTCD to 2,2-dimethyladamantane is investigated by the DFT method. The activity on HAlY zeolite with stronger Brønsted acid strength is superior compared to HGaY, HFeY, HInY and HBY. Thus, AlOHAlY zeolite is investigated obtaining that smaller gap between LUMO and HOMO leads to the better activity than HAlY. And oxoaluminum cations as Lewis acid improves Brønsted acid strength, in which the activity of AlO/HAlY with stronger Brønsted/weaker Lewis acid strength is preferable than other HAlY with Lewis acid. Therefore, this work provides guidance for screening of HY zeolite with preferable activity of hydro-isomerization.

中文翻译：

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基于DFT的HY沸石催化高能量密度燃料金刚烷衍生物的合成

金刚烷衍生物由于具有良好的燃料性能而成为很有前景的高能量密度燃料，而HY沸石的活性由于易于与液体燃料分离而成为合成金刚烷衍生物的关键。采用DFT方法研究了酸强度和沸石类型对DMTCD制备2,2-二甲基金刚烷活性的影响。与 HGaY、HFeY、HInY 和 HBY 相比，HAlY 沸石的活性具有更强的布朗斯台德酸强度。因此，对 AlOHAlY 沸石进行了研究，发现 LUMO 和 HOMO 之间的间隙较小，因此比 HAlY 沸石具有更好的活性。而路易斯酸的含氧铝阳离子提高了布朗斯台德酸强度，其中布朗斯台德酸强度较强/路易斯酸强度较弱的AlO/HAlY的活性优于其他路易斯酸的HAlY。因此，该工作为筛选具有较好加氢异构化活性的HY沸石提供了指导。