Theoretical studies of CO adsorption on H-ZSM-5 and hydrothermally treated H-ZSM-5

被引：34

作者：

Brand, HV ^{[1
]}

Redondo, A ^{[1
]}

Hay, PJ ^{[1
]}

机构：

[1] LOS ALAMOS NATL LAB,DIV THEORET,LOS ALAMOS,NM 87545

来源：

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL | 1997年 / 121卷 / 01期

关键词：

zeolite; bronsted acidity; CO adsorption; dealumination; IR spectra; DFT; theory; hydroxyl frequencies; scaling factors;

D O I：

10.1016/S1381-1169(96)00456-6

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：

The adsorption of CO on H-ZSM-5 and hydrothermally treated H-ZSM-5 is studied by means of quantum mechanical calculations. Good agreement with experimental FTIR data is established. The Al(OH)(3) dimer is found to account for the new bands that appear in the hydroxyl region of the FTIR spectra of H-ZSM-5 as a result of hydrothermal treatment. Effects of electron correlation (investigated through second-order Moller-Plesset perturbation and density-functional theory) are compared with Hartree-Fock results. Red shifts in the stretching frequency of bridging OH groups due to the CO interaction are best described by the density-functional approach. Frequency shifts are found to correlate with changes in local geometry.

引用

页码：45 / 62

页数：18

共 28 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].