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Assignments of Bending Vibrations of Ammonia Adsorbed on Surfaces of Metal Oxides


Bending vibrations in the infrared spectra of ammonia adsorbed on Lewis acidic metal oxides, i.e., Al2O3, ZrO2 and TiO2, and zeolite were analyzed with an aid of density functional theory (DFT) calculations. The results by DFT methods reveal the wavenumbers of the vibration modes (ν 4 and ν 2) of NH4 bonded to Brønsted acid site and the vibration modes (δ s and δ d ) of NH3 species coordinated to a Lewis acidic metal center (M = Al, Zr or Ti). The wavenumbers calculated based on DFT were reasonably in agreement with the experimentally observed values. The estimation of wavenumbers suggests that the δ s vibration of NH3 hydrogen-bonded is invisible on a zeolite, because it is hidden by an intense absorption due to skeletal vibration. On the other hand, multiple bands of asymmetric bending modes (δ d and ν 2) observed on a zeolite were assigned. A quantification method of Brønsted and Lewis acid sites, and hydrogen-bonded NH3 is provided based on the peak assignments.

Graphical Abstract

Bending vibration bands in infrared (IR) spectra of ammonia adsorbed on Brønsted and Lewis acid sites, and hydrogen-bonded species were assigned with an aid of density functional theory.

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This study was partly supported by a Grant-in-Aid for Scientific Research (B) 23360358 from the Ministry of Education, Culture, Sports, Science and Technology, Japan.

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Correspondence to Satoshi Suganuma.

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Suganuma, S., Murakami, Y., Ohyama, J. et al. Assignments of Bending Vibrations of Ammonia Adsorbed on Surfaces of Metal Oxides. Catal Lett 145, 1904–1912 (2015).

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  • Heterogeneous catalysis
  • Thermal desorption
  • Characterization
  • FT–IR
  • Mass spectrometry
  • Acid catalysis
  • DFT