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Theoretical study of cluster models and molecular hydrogen interaction with SnO2 [110] surface

✍ Scribed by João B.L. Martins; Elson Longo; Juan Andrés; C.A. Taft

Book ID
113258322
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
658 KB
Volume
335
Category
Article
ISSN
0166-1280

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A theoretical analysis of ␥-Al O 110 surface hydroxylation based on 2 3 ab initio Hartree᎐Fock embedded cluster calculations was carried out. Both tetrahedral and octahedral Al sites were considered. These sites were modeled by a series of clusters of increasing size: Al O , Al O , and Al O , embedd