QUANTUM-CHEMICAL STUDY OF THE ADSORPTION OF WATER ON ZINC-OXIDE SURFACE

Authors
MARTINS JBL LONGO E TOSTES JGR TAFT CA ANDRES J
Citation
Jbl. Martins et al., QUANTUM-CHEMICAL STUDY OF THE ADSORPTION OF WATER ON ZINC-OXIDE SURFACE, Journal of molecular structure. Theochem, 109, 1994, pp. 19-24
Citations number
43
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
109
Year of publication
1994
Pages
19 - 24
Database
ISI
SICI code
0166-1280(1994)109:<19:QSOTAO>2.0.ZU;2-R
Abstract
Ab initio and semiempirical (AM1) quantum chemical calculations of zin c oxide clusters have been performed. The effects of different water a dsorption sites, stabilization energies, dissociation of H2O with hydr oxyl formation, and charge transfer during adsorption of H2O on the zi nc oxide surface have been analyzed.