The synthesis for adamantane derivatives of high energy density fuel catalyzed by HY zeolite based on the DFT.

• The reaction mechanism of generating 2 c ,2 t -dimethyladamantane is validated to be reasonable. • The activity of HAlY zeolite with strong brønsted acid strength is superior. • The weaker lewis acid strength contributes to stronger brønsted acid strength. • The existence of lewis acid with oxoaluminum cations enhances the reactive activity. 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 c ,2 t -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, AlO+ / HAlY 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. [Display omitted] [ABSTRACT FROM AUTHOR]