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

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

研究成果: Article

29 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)173-176
ページ数4
ジャーナルCatalysis Letters
42
3-4
DOI
出版ステータスPublished - 1996 12
外部発表はい

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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