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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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📜 SIMILAR VOLUMES


H2O and H2 interaction with ZnO surfaces
✍ João B. L. Martins; Juan Andrés; Elson Longo; C. A. Taft 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 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

CO2 and NH3 interaction with ZnO surface
✍ João B. L. Martins; Elson Longo; Carlton A. Taft 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 263 KB 👁 1 views

The ZnO surfaces have important catalytic activities. The H rCOrCO 2 2 mixture plays an important role in the synthesis of methanol. However, CO interaction 2 is known to inhibit the CO interaction for methanol synthesis, protecting the surface against complete reduction or formate formation, but ma