Combined DFT and experimental studies of properties of TiO2 modified USY zeolite

In this work, combined density functional theory (DFT) and experimental studies were conducted to investigate the structural, electronic and acidic properties of TiO2 nanoparticle supported on USY zeolite (TiO2/USY). DFT calculations suggest that there are mainly two interaction ways between TiO2 and USY zeolite, of which the bridge-form configuration appears more stable than the ring-form one. The bonding between TiO2 and USY zeolite was explored by analyzing the partial density of states to further understand the interactions. The acidity of TiO2/USY was evaluated by calculations of the deprotonation energy combined with TPD experiment. The results indicate that TiO2 modification changes the intensity distribution of the acid centers and induces the medium acid sites. The cracking reaction of model compound C10H12 verifies the remarkably improved cracking activity of TiO2/USY compared to the unmodified USY.