Adsorption of nitrate on kaolinite surfaces: A theoretical study

Lorena Tribe, Ryan Hinrichs, James D. Kubicki

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The interactions of HNO3 and NO3- with kaolinite surfaces are important in the reaction of airborne clay mineral particles with atmospheric trace gases. Theoretical calculations at the B3LYP/6-311++G(d,p) level were performed on surface clusters of HNO3 on kaolinite, on monodentate, on bidentate, and on two bridged complex structures of NO3- on kaolinite and on gas phase and solvated NO3-. The results are compatible with the ranges assigned in the literature for NO3- on mineral surfaces for the frequency of the vibrational symmetric stretches (ν1) and for the low-frequency branch of the asymmetric stretches (ν3), with slightly higher frequencies reported for the bridged models. For the higher-frequency branch of the asymmetric stretches measured on kaolinite (Angelini et al.), our calculations match the assigned values for the monodentate surface complex, while predicting an inverse assignment for the frequencies of the bidentate and bridged complexes.

Original languageEnglish (US)
Pages (from-to)11266-11273
Number of pages8
JournalJournal of Physical Chemistry B
Volume116
Issue number36
DOIs
StatePublished - Sep 13 2012

Fingerprint

Kaolin
kaolinite
Kaolinite
Nitrates
nitrates
Adsorption
adsorption
Gases
minerals
Clay minerals
clays
Minerals
vapor phases
low frequencies
gases
interactions

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Tribe, Lorena ; Hinrichs, Ryan ; Kubicki, James D. / Adsorption of nitrate on kaolinite surfaces : A theoretical study. In: Journal of Physical Chemistry B. 2012 ; Vol. 116, No. 36. pp. 11266-11273.
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Adsorption of nitrate on kaolinite surfaces : A theoretical study. / Tribe, Lorena; Hinrichs, Ryan; Kubicki, James D.

In: Journal of Physical Chemistry B, Vol. 116, No. 36, 13.09.2012, p. 11266-11273.

Research output: Contribution to journalArticle

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T2 - A theoretical study

AU - Tribe, Lorena

AU - Hinrichs, Ryan

AU - Kubicki, James D.

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N2 - The interactions of HNO3 and NO3- with kaolinite surfaces are important in the reaction of airborne clay mineral particles with atmospheric trace gases. Theoretical calculations at the B3LYP/6-311++G(d,p) level were performed on surface clusters of HNO3 on kaolinite, on monodentate, on bidentate, and on two bridged complex structures of NO3- on kaolinite and on gas phase and solvated NO3-. The results are compatible with the ranges assigned in the literature for NO3- on mineral surfaces for the frequency of the vibrational symmetric stretches (ν1) and for the low-frequency branch of the asymmetric stretches (ν3), with slightly higher frequencies reported for the bridged models. For the higher-frequency branch of the asymmetric stretches measured on kaolinite (Angelini et al.), our calculations match the assigned values for the monodentate surface complex, while predicting an inverse assignment for the frequencies of the bidentate and bridged complexes.

AB - The interactions of HNO3 and NO3- with kaolinite surfaces are important in the reaction of airborne clay mineral particles with atmospheric trace gases. Theoretical calculations at the B3LYP/6-311++G(d,p) level were performed on surface clusters of HNO3 on kaolinite, on monodentate, on bidentate, and on two bridged complex structures of NO3- on kaolinite and on gas phase and solvated NO3-. The results are compatible with the ranges assigned in the literature for NO3- on mineral surfaces for the frequency of the vibrational symmetric stretches (ν1) and for the low-frequency branch of the asymmetric stretches (ν3), with slightly higher frequencies reported for the bridged models. For the higher-frequency branch of the asymmetric stretches measured on kaolinite (Angelini et al.), our calculations match the assigned values for the monodentate surface complex, while predicting an inverse assignment for the frequencies of the bidentate and bridged complexes.

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