## Abstract Hydrogen‐bonded interactions between local defect structures on broken clay surfaces modeled as molecular clusters and the organic molecules acetic acid, acetate, and __N__‐methylacetamide (NMA) have been investigated. Density functional theory and polarized basis sets have been used fo
✦ LIBER ✦
Adsorption of toluene on vanadium pentoxide surfaces. Quantum chemical study
✍ Scribed by Małgorzata Witko; Jerzy Haber; Renata Tokarz
- Publisher
- Elsevier Science
- Year
- 1993
- Weight
- 569 KB
- Volume
- 82
- Category
- Article
- ISSN
- 0304-5102
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A quantum-chemical study based on a supermolecularapproach and using a modified MIND0/3 method was applied to study the interactions of methane (a) with a ZnO surface containing structural defects i.e., low-coordinated ZnG and 0:; ions and (b) with dioxygen preadsorbed on various oxygen vacancies of