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http://yadda.icm.edu.pl:80/baztech/element/bwmeta1.element.baztech-article-BUJ7-0016-0022

Czasopismo

Polish Journal of Chemistry

Tytuł artykułu

DFT Calculations of the Structure and Adsorption of HCO3 - Species on the Surface of Al2O3 Catalyst

Autorzy Gao, H. W.  Guo, L.  Yan, T. X. 
Treść / Zawartość
Warianty tytułu
Języki publikacji EN
Abstrakty
EN Density functional theory (DFT) calculations have been carried out to study the structure and adsorption of HCO3 - species on Al2O3 catalyst using MPW1PW91 function and the different basis sets of 6-31G, 6-311G, 6-311+G(d), DGDZVP, DGDZVP2, PVQZ, SDD, LANL2DZ, LANL2MB. The geometrical structures and vibration spectra were obtained with DFT methods and compared with the corresponding experimental values. Theoretical calculations show that the calculated IR spectra using MPW1PW91/6-311G, MPW1PW91/SDD and MPW1PW91/LANL2DZ methods are in good agreement with the experimental spectroscopic results.
Słowa kluczowe
EN DFT   vibration spectra   HCO3 species  
Wydawca Polskie Towarzystwo Chemiczne
Czasopismo Polish Journal of Chemistry, ISSN 0137-5083
Rocznik 2009
Tom Vol. 83, nr 12
Strony 2119--2127
Opis fizyczny Bibliogr. 24 poz., rys.
Twórcy
autor Gao, H. W.
autor Guo, L.
autor Yan, T. X.
  • Institute of Watershed Science and Environmental Ecology, Wenzhou Medical College, Zhejiang, 325035, China, gaohongw369@hotmail.com
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Kolekcja BazTech
Identyfikator YADDA bwmeta1.element.baztech-article-BUJ7-0016-0022
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BazTech ID BUJ7-0016-0022