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Ab initio study of CO and H2 interaction on ZnO surfaces using a small cluster model

✍ Scribed by J.B.L Martins; C.A Taft; E Longo; J Andres


Book ID
114142864
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
739 KB
Volume
398-399
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES


H2O and H2 interaction with ZnO surfaces
✍ JoΓ£o B. L. Martins; Juan AndrΓ©s; Elson Longo; C. A. Taft πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 686 KB

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