Cluster quantum-chemical MINDO/3 study of the nature of hydroxyl groups on a calcium oxide surface
โ Scribed by N.U. Zhanpeisov; H. Nakatsuji; M. Hada
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 438 KB
- Volume
- 112
- Category
- Article
- ISSN
- 1381-1169
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๐ SIMILAR VOLUMES
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The reaction of a methane molecule with a lithium-doped magnesium oxide catalyst (Li/MgO) containing small amounts of Znzt cations (Zn/Li/MgO) was theoretically studied using a modified MIND0/3 method and applying a supermolecular approach. The surface of magnesium oxide (MgO) was modelled by a MgX2