Improving Benzene Storage Capacity of Al(O H)(bdc) M OF by F unctionalization of ۱,۴-benze nedicarboxylate with Lit hium usi ng GCMC Simulation

Metal organic frameworks ( MOFs, also known as coordination polymers) have synthe sized prior to the mid-۱ ۹۹۰s and are represented a relatively new fa mily of nano porous materials that a re formed by a network of transiti on metal io ns linked by bridging li gands other than oxygen [۱, ۲]. In recent year s, after disc overing MOFs, several studies have concentrated on their u se for on-board gas storage, but ex perimental studies to date have only reported useful uptak e at cryogenic temperatu res. Although, a few investigations have consid ered to elim inate organic pollutant s; in particu lar, benzene from toxin medium that are uses extensive ly in industrials [۳, ۴]. Then, in or der to achie ve the safe a nd efficient benzene st orage, we ap ply a MOF that is calle d as MIL-۵ ۳-Al. This MOF has ۳ D framework with ۱D diamond s haped channels along a a xis (windo w size ~۷.۲×۵.۳ Å).

کلیدواژه ها:

GCM C simulation ، MOF ، Lithium ، Storage ، Benzene .