Calculations of the site specific stretching frequencies of CO adsorbed on Li+/ZSM-5
1.
SYSNO ASEP
0102847
Document Type
J - Journal Article
R&D Document Type
Journal Article
Subsidiary J
Ostatní články
Title
Calculations of the site specific stretching frequencies of CO adsorbed on Li+/ZSM-5
Title
Výpočty CO vibračních frekvencí pro CO adsorbované na různých typech pozic iontů Li+ v ZSM-5
Author(s)
Nachtigallová, Dana (UFCH-W) Nachtigall, Petr (UFCH-W) Bludský, Ota (UFCH-W)
Source Title
Physical Chemistry Chemical Physics. - : Royal Society of Chemistry
- ISSN 1463-9076
Roč. 6, - (2004), s. 5580-5587
Number of pages
8 s.
Language
eng - English
Country
GB - United Kingdom
Keywords
ZSM-5 ; alkali metal ; CO stretching frequency
Subject RIV
CF - Physical ; Theoretical Chemistry
R&D Projects
LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ
AV0Z4055905 - UOCHB-X
Annotation
Interaction of the CO molecule with Li+ sites within ZSM-5 was investigated by means of combined quantum mechanics/interaction potential function method. The scaling method based on the linear correlation betwen CO bond length and the CO stretching frequency has been applied to calculate CO strtching frequencies in CO(OC)-Li+/ZSM-5 adsorption complexes. Calculated adsorption energies and CO stretching frequencies were used for simulation of IR spectra at various CO coverages
