Localization of Cu+ sites and framework Al positions in high-silica zeolites:: Combined experimental and theoretical study

被引:31
作者
Bulánek, R
Cicmanec, P
Knotek, P
Nachtigallová, D
Nachtigall, P
机构
[1] Ctr Complex Mol Syst & Biomol, Prague 16610 6, Czech Republic
[2] Univ Pardubice, Pardubice 53210, Czech Republic
关键词
D O I
10.1039/b402950j
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Three types of Cu+ sites are distinguished from the analysis of TPD spectra of CO in high-silica zeolites and the details about the structure and coordination of Cu+ at these sites are obtained from calculations.
引用
收藏
页码:2003 / 2007
页数:5
相关论文
共 38 条
[1]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[2]   Calculations of site-specific CO stretching frequencies for copper carbonyls with the "near spectroscopic accuracy":: CO interaction with Cu+/MFI [J].
Bludsky, O ;
Silhan, M ;
Nachtigallová, D ;
Nachtigall, P .
JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (48) :10381-10388
[3]   X-ray photoelectron spectroscopy and x-ray absorption near edge structure study of copper sites hosted at the internal surface of ZSM-5 zeolite:: A comparison with quantitative and energetic data on the CO and NH3 adsorption [J].
Bolis, V ;
Maggiorini, S ;
Meda, L ;
D'Acapito, F ;
Palomino, GT ;
Bordiga, S ;
Lamberti, C .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (20) :9248-9261
[4]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[5]   Reducibility and oxidation activity of Cu ions in zeolites -: Effect of Cu ion coordination and zeolite framework composition [J].
Bulánek, R ;
Wichterlová, B ;
Sobalík, Z ;
Tichy, J .
APPLIED CATALYSIS B-ENVIRONMENTAL, 2001, 31 (01) :13-25
[6]  
Cvetanovic R.J., 1967, ADV CATAL, V17, P103, DOI [DOI 10.1016/S0360-0564(08)60686-0, 10.1016/S0360-0564, DOI 10.1016/S0360-0564]
[7]  
Datka J, 2002, STUD SURF SCI CATAL, V142, P445
[8]   Characterization of the Cu+ sites in high-silica zeolites interacting with the CO molecule:: Combined computational and experimental study [J].
Davidová, M ;
Nachtigallová, D ;
Bulánek, R ;
Nachtigall, P .
JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (10) :2327-2332
[9]   SITING AND REDOX BEHAVIOR OF CU IONS IN CUH-ZSM-5 ZEOLITES - CU+ PHOTOLUMINESCENCE STUDY [J].
DEDECEK, J ;
WICHTERLOVA, B .
JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (22) :5721-5727
[10]   Geometry of the Cu+ 540 nm luminescence centres in zeolites [J].
Dedecek, J ;
Wichterlová, B .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (04) :629-637