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

Gao, H. W.; Guo, L.; Yan, T. X.

Artykuł - szczegóły

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.

Identyfikatory

Warianty tytułu

Języki publikacji

Abstrakty

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

DFT vibration spectra HCO3 species

Wydawca

Polskie Towarzystwo Chemiczne

Czasopismo

Polish Journal of Chemistry

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

Bibliografia

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Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-article-BUJ7-0016-0022