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FTIR study of the CO adsorption over Pt/MFI catalysts: Ab initio interpretation
Author(s) -
Nesterenko N. S.,
Avdey A. V.,
Ermilov A. Yu
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20997
Subject(s) - ab initio , dispersion (optics) , density functional theory , fourier transform infrared spectroscopy , catalysis , chemistry , adsorption , fourier transform , interpretation (philosophy) , infrared spectroscopy , computational chemistry , spectroscopy , analytical chemistry (journal) , physics , quantum mechanics , organic chemistry , computer science , programming language
The state and dispersion of Pt supported on MFI catalysts with different contents have been studied using Fourier transform infrared (FTIR) spectroscopy. Experimentally predicted Pt‐containing complexes were simulated by density functional theory (DFT) for CO frequency shift estimation and determination of the relative intensities. According to DFT calculation and experimental data, a new interpretation was proposed. A new approach for estimation of the Pt dispersion based on IR spectra of adsorbed CO has been developed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006