CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study

N. U. Zhanpeisov, H. Nakatsuji, M. Hada, Hiromi Nakai, M. Anpo

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Ab initio calculations were performed to simulate the interaction between CO or NO and copper-containing zeolite at the SCF level. The zeolite catalysts were modelled by a molecular cluster of composition H8Si3AlO4Cu6+ with δ = O, 1. For δ = O the oxidation state of the Cu atom corresponds to 1 + in Cu+/zeolite, while for δ = 1 it is equal to 2+ in Cu2+/zeolite. It was found that only Cu+/zeolite should be responsible for CO and NO adsorption from the gas phase. The calculated heats of adsorption compare well with available experimental data and together with adsorption geometries allow us to interpret the observed IR data.

Original languageEnglish
Pages (from-to)173-176
Number of pages4
JournalCatalysis Letters
Volume42
Issue number3-4
Publication statusPublished - 1996 Dec
Externally publishedYes

Fingerprint

Zeolites
Carbon Monoxide
Copper
Adsorption
copper
adsorption
molecular clusters
self consistent fields
vapor phases
catalysts
heat
Atoms
Oxidation
oxidation
Catalysts
Geometry
geometry
Chemical analysis
Gases
atoms

Keywords

  • ab initio quantum-chemical study
  • CO
  • Cu/zeolite
  • NO

ASJC Scopus subject areas

  • Catalysis
  • Physical and Theoretical Chemistry

Cite this

Zhanpeisov, N. U., Nakatsuji, H., Hada, M., Nakai, H., & Anpo, M. (1996). CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study. Catalysis Letters, 42(3-4), 173-176.

CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study. / Zhanpeisov, N. U.; Nakatsuji, H.; Hada, M.; Nakai, Hiromi; Anpo, M.

In: Catalysis Letters, Vol. 42, No. 3-4, 12.1996, p. 173-176.

Research output: Contribution to journalArticle

Zhanpeisov, NU, Nakatsuji, H, Hada, M, Nakai, H & Anpo, M 1996, 'CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study', Catalysis Letters, vol. 42, no. 3-4, pp. 173-176.
Zhanpeisov NU, Nakatsuji H, Hada M, Nakai H, Anpo M. CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study. Catalysis Letters. 1996 Dec;42(3-4):173-176.
Zhanpeisov, N. U. ; Nakatsuji, H. ; Hada, M. ; Nakai, Hiromi ; Anpo, M. / CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study. In: Catalysis Letters. 1996 ; Vol. 42, No. 3-4. pp. 173-176.
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