Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates

The Journal of Chemical Physics
Florian Göltl, Jürgen Hafner

Abstract

The influence of the exchange-correlation functional (semilocal gradient corrected or hybrid functional) on density-functional studies of the adsorption of CO and NO in Cu- and Co-exchanged chabazite has been investigated, extending the studies of the structural and electronic properties of these materials [F. Göltl and J. Hafner, J. Chem. Phys. 136, 064501 (2012); 136, 064502 (2012)] and including for comparison carbonyls and nitrosyls of Cu and Co. Hybrid functionals predict much lower adsorption energies than conventional semilocal functionals, in better agreement with experiment as far as data are available for comparison. The calculated adsorption energies show a strong linear correlation with the stability of the cation sites. For Cu(I)-chabazite the calculated adsorption energies span almost the interval between the adsorption energies calculated for pure neutral and positively charged Cu-carbonyls and nitrosyls. For divalent Cu(II) and Co(II) the adsorption energies at cations in chabazite are much lower than the metal-molecule binding energies in the free carbonyls or nitrosyls, especially for the most stable cation location in a six-membered ring of the chabazite structure. For the stretching modes of adsorbed CO onl...Continue Reading

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Citations

Apr 14, 2016·Journal of the American Chemical Society·Christopher PaolucciWilliam F Schneider
Oct 22, 2016·Journal of the American Chemical Society·Deven P EstesChristophe Copéret
Sep 16, 2014·Angewandte Chemie·Christopher PaolucciWilliam F Schneider
Sep 24, 2014·Physical Chemistry Chemical Physics : PCCP·Kinga Góra-MarekEwa Broclawik
Jan 14, 2016·Physical Chemistry Chemical Physics : PCCP·Adam StępniewskiEwa Broclawik
Aug 15, 2019·Physical Chemistry Chemical Physics : PCCP·Florian GöltlIve Hermans
Dec 8, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Douglas W CrandellMu-Hyun Baik
May 10, 2017·The Journal of Chemical Physics·Michael Fischer, Ross J Angel
Dec 23, 2019·The Journal of Chemical Physics·Jiří Klimeš, David P Tew
Dec 13, 2017·Journal of Chemical Theory and Computation·Hui LiWilliam F Schneider
Dec 23, 2020·Chemical Reviews·Benjamin W J ChenManos Mavrikakis

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Methods Mentioned

BETA
three hybrid
electron paramagnetic resonance
infrared spectroscopy

Software Mentioned

Vienna ab - initio simulation package
ANHARM

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