Density functional theory calculation and X-ray absorption spectroscopy studies of structure of vanadium-containing aluminophosphate VAPO-5

被引:13
作者
Cheng, HY [1 ]
Yang, E
Lai, CJ
Chao, KJ
Wei, AC
Lee, JF
机构
[1] Tunghai Univ, Dept Chem, Taichung 40704, Taiwan
[2] Natl Tsing Hua Univ, Dept Chem, Hsinchu, Taiwan
关键词
D O I
10.1021/jp993981e
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
Theoretical calculation using density functional B3LYP correlation-exchange is employed to study the structure of different sizes of the VAPO-5 clusters. The results indicate that the substitution of either the phosphorus site or the aluminum site of the aluminophosphate-5 framework with vanadium is generally not feasible. The calculated structures are comparable with those from the in-situ X-ray absorption (XANES and EXAFS) of the V K-edge. The isolated vanadium was found to exist as a mono-ore (V4+ = O)(O-f)(4) species for reduced, dehydrated VAPO-5 and as a di-oxo V5+O4 species for calcined, dehydrated VAPO-5. The coordination geometry of the mono-ore V4+ species is sensitive to the presence of water molecules, and the water molecules may exchange with the framework oxygens that are coordinated to the V4+ center.
引用
收藏
页码:4195 / 4203
页数:9
相关论文
共 40 条
[1]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[2]  
BELLUSSI G, 1994, STUD SURF SCI CATAL, V85, P117
[3]   PREPARATION, CHARACTERIZATION, AND CATALYTIC PROPERTIES OF VAPO-5 FOR THE OXYDEHYDROGENATION OF PROPANE [J].
BLASCO, T ;
CONCEPCION, P ;
NIETO, JML ;
PEREZPARIENTE, J .
JOURNAL OF CATALYSIS, 1995, 152 (01) :1-17
[4]   BOND-VALENCE PARAMETERS OBTAINED FROM A SYSTEMATIC ANALYSIS OF THE INORGANIC CRYSTAL-STRUCTURE DATABASE [J].
BROWN, ID ;
ALTERMATT, D .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1985, 41 (AUG) :244-247
[5]   PHYSICOCHEMICAL CHARACTERIZATION OF V-SILICALITE [J].
CENTI, G ;
PERATHONER, S ;
TRIFIRO, F ;
ABOUKAIS, A ;
AISSI, CF ;
GUELTON, M .
JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (06) :2617-2629
[6]   Characterization of metal-incorporated molecular sieves [J].
Chao, KJ ;
Wei, AC ;
Wu, HC ;
Lee, JF .
CATALYSIS TODAY, 1999, 49 (1-3) :277-284
[7]   Incorporation of vanadium in mesoporous MCM-41 and microporous AFI zeolites [J].
Chao, KJ ;
Wu, CN ;
Chang, H ;
Lee, LJ ;
Hu, SF .
JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (33) :6341-6349
[8]   Selective oxidation of hydrocarbons on V- and/or Co-containing aluminophosphate (MeAPO-5) using molecular oxygen [J].
Concepcion, P ;
Corma, A ;
Nieto, JML ;
PerezPariente, J .
APPLIED CATALYSIS A-GENERAL, 1996, 143 (01) :17-28
[9]   BONDING STATES OF SURFACE VANADIUM(V) OXIDE PHASES ON SILICA - STRUCTURAL CHARACTERIZATION BY V-51 NMR AND RAMAN-SPECTROSCOPY [J].
DAS, N ;
ECKERT, H ;
HU, HC ;
WACHS, IE ;
WALZER, JF ;
FEHER, FJ .
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (31) :8240-8243
[10]   A REFINEMENT OF THE STRUCTURE OF V2O5 [J].
ENJALBERT, R ;
GALY, J .
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, 1986, 42 :1467-1469