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First-Principles Investigation of Hydroxylated Monoclinic HfO 2 Surfaces

✍ Scribed by Mukhopadhyay, Atashi B.; Sanz, Javier Fdez.; Musgrave, Charles B.


Book ID
120623493
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
307 KB
Volume
18
Category
Article
ISSN
0897-4756

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First-principle investigation of the hyd
✍ I.M Iskandarova; A.A Knizhnik; E.A Rykova; A.A Bagatur’yants; B.V Potapkin; A.A πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 351 KB

First-principle calculations demonstrate that the adsorption energies of water on the (001) and ( 101) surfaces of tetragonal zirconia (t-ZrO ) and on the (001) surface of monoclinic zirconia and hafnia (m-ZrO and m-HfO ) strongly depend on the 2 2 2 surface hydroxylation degree. It is found that th