Schwingungsfrequenzen und Kraftkonstanten des NH‐lons in Erdalkaliamiden

Müller, Achim; Kebabcioglu, R.; Krebs, B.; Bouclier, Patrick; Portier, J.; Hagenmuller, Paul

doi:10.1002/zaac.19693680106

Cited by 8 publications

(2 citation statements)

References 6 publications

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“…Nakamoto 59 has reported values for the vibrational bands of surface NH 2 species on Fe 60 as well as NH 2 − bound to Group 2 metals. 61 The N-H stretches for the two species are similar, but the bending mode decreases from 1610 cm −1 for the surface-bound NH 2 to 1556 cm −1 for the Group 2 NH 2 3b). There is no hydrogen bonding interaction in this system between NH 2 and (V)OH.…”

Section: ■ Results and Discussionmentioning

confidence: 88%

“…The complete set of calculated relevant vibrational transitions is given in Table S2 in the Supporting Information. Nakamoto has reported values for the vibrational bands of surface NH 2 species on Fe as well as NH 2 – bound to Group 2 metals . The N-H stretches for the two species are similar, but the bending mode decreases from 1610 cm –1 for the surface-bound NH 2 to 1556 cm –1 for the Group 2 NH 2 complex.…”

Section: Resultsmentioning

confidence: 99%

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Assignment of Vibrational Bands of Critical Surface Species Containing Nitrogen in the Selective Catalytic Reduction of NO by NH₃

2022

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The selective catalytic reduction (SCR) of NO by NH 3 on metal oxides plays a key role in minimizing NO x emissions. Electronic structure calculations at the density functional theory level have been performed to predict the vibrational modes of NH 3 /NH 4 + bound to validated cluster models of vanadium oxide bound to a TiO 2 surface. Excellent agreement of the scaled calculated values with the observed bands attributed to surface-bound species is found. The presence of NH 3 bound to Lewis acid sites and NH 4 + bound to Brønsted acid sites when VOH groups are present is supported by our predictions. NH 4 + is expected to dominate the spectra even at low concentrations, with predicted intensities 5 to 30 times greater than those predicted for surface-bound NH 3 . This is particularly evident in the lowestenergy N-H stretches of surface NH 4 + due to partial proton transfer interactions with the vanadium oxide surface model. The current work is consistent with experimental vibrational spectroscopy results and does not support the presence of a significant amount of NH 2 on the catalyst surface for the SCR reaction on VO x /TiO 2 . The combined experimental and computational results support the presence of both NH 3 -and NH 4 + -type species bound to the surface.

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Section: ■ Results and Discussionmentioning

confidence: 88%

Section: Resultsmentioning

confidence: 99%

Assignment of Vibrational Bands of Critical Surface Species Containing Nitrogen in the Selective Catalytic Reduction of NO by NH₃

2022

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Applications in Inorganic Chemistry

Nakamoto

2008

Infrared and Raman Spectra of Inorganic and Coordination Compounds

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IR‐Spektren von Amiden und Imiden zwei‐ und dreiwertiger Metalle

Linde

Jůza

1974

Zeitschrift anorg allge chemie

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1. Die IR‐Spektren folgender Verbindungen werden mitgeteilt: M(NH2)2 mit M = Be, Mg, Ca, Sr, Ba, Eu, Yb; M(NH) mit M = Be, Mg, Ca, Sr, Ba; M(NH2)3 mit M = La. Y, Yb; Na[N(NH2)4)] mit M = Gd, Y, Yb; Na3[M(NH2)6] mit M = La, Gd, Y Yb. 2. Durch thermischen Abbau von Amiden erhaltene Mischkristalle werden unter‐sucht. 3. Die Valenzkraftkonstante der NH‐Bindung steigt mit abnehmendem Radius und zunehmender Ladung des Kations, bedingt durch die zunehmende polarisierende Wirkung des Kations. In den Amidometallaten erniedrigen die Na+‐Ionen die Kraftkonstante und die polarisierende Wirkung des zentralen Kations.

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Schwingungsfrequenzen und Kraftkonstanten des NH‐lons in Erdalkaliamiden

Cited by 8 publications

References 6 publications

Assignment of Vibrational Bands of Critical Surface Species Containing Nitrogen in the Selective Catalytic Reduction of NO by NH₃

Assignment of Vibrational Bands of Critical Surface Species Containing Nitrogen in the Selective Catalytic Reduction of NO by NH₃

Applications in Inorganic Chemistry

IR‐Spektren von Amiden und Imiden zwei‐ und dreiwertiger Metalle

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Schwingungsfrequenzen und Kraftkonstanten des NH‐lons in Erdalkaliamiden

Cited by 8 publications

References 6 publications

Assignment of Vibrational Bands of Critical Surface Species Containing Nitrogen in the Selective Catalytic Reduction of NO by NH3

Assignment of Vibrational Bands of Critical Surface Species Containing Nitrogen in the Selective Catalytic Reduction of NO by NH3

Applications in Inorganic Chemistry

IR‐Spektren von Amiden und Imiden zwei‐ und dreiwertiger Metalle

Contact Info

Product

Resources

About

Assignment of Vibrational Bands of Critical Surface Species Containing Nitrogen in the Selective Catalytic Reduction of NO by NH₃

Assignment of Vibrational Bands of Critical Surface Species Containing Nitrogen in the Selective Catalytic Reduction of NO by NH₃