caa a22 4500 606195378 CHVBK 20210128100919.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s10934-015-9931-y doi (NATIONALLICENCE)springer-10.1007/s10934-015-9931-y Combined DFT and experimental studies of properties of TiO2 modified USY zeolite [Elektronische Daten] [Minhua Zhang, Kuiwei Yang, Na Wang, Yingzhe Yu] 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. Springer Science+Business Media New York, 2015 TiO2 nationallicence USY zeolite nationallicence Modification nationallicence DFT nationallicence Acidity nationallicence Zhang Minhua Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, 300072, Tianjin, People's Republic of China aut Yang Kuiwei Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, 300072, Tianjin, People's Republic of China aut Wang Na Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, 300072, Tianjin, People's Republic of China aut Yu Yingzhe Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, 300072, Tianjin, People's Republic of China aut Journal of Porous Materials Springer US; http://www.springer-ny.com 22/3(2015-06-01), 595-602 1380-2224 22:3<595 2015 22 10934 https://doi.org/10.1007/s10934-015-9931-y text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10934-015-9931-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhang Minhua Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, 300072, Tianjin, People's Republic of China aut NATIONALLICENCE 700 1- Yang Kuiwei Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, 300072, Tianjin, People's Republic of China aut NATIONALLICENCE 700 1- Wang Na Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, 300072, Tianjin, People's Republic of China aut NATIONALLICENCE 700 1- Yu Yingzhe Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, 300072, Tianjin, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Porous Materials Springer US; http://www.springer-ny.com 22/3(2015-06-01), 595-602 1380-2224 22:3<595 2015 22 10934