We investigated the adsorption and heterolytic dissociation of H 2 0 and H2 molecules on a (ZnO)\*? cluster corresponding to ZnO (OOOl), (OOOl), and (lOi0) surfaces using MNDO, AM^, and PM3 semiempirical procedures. The geometry of the adsorbed molecule has been optimized in order to analyze binding
✦ LIBER ✦
CO interaction with ZnO surfaces: an MNDO, AM1 and PM3 theoretical study with large cluster models
✍ Scribed by João B.L. Martins; Elson Longo; Juan Andrés; Carlton A. Taft
- Book ID
- 113258822
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 555 KB
- Volume
- 363
- Category
- Article
- ISSN
- 0166-1280
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