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 language | English |
|---|---|
| Pages (from-to) | 173-176 |
| Number of pages | 4 |
| Journal | Catalysis Letters |
| Volume | 42 |
| Issue number | 3-4 |
| DOIs | |
| Publication status | Published - 1996 Dec |
| Externally published | Yes |
Keywords
- CO
- Cu/zeolite
- NO
- ab initio quantum-chemical study
ASJC Scopus subject areas
- Catalysis
- Chemistry(all)
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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. https://doi.org/10.1007/BF00810684