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First-principle investigation of the hydroxylation of zirconia and hafnia surfaces

✍ Scribed by I.M Iskandarova; A.A Knizhnik; E.A Rykova; A.A Bagatur’yants; B.V Potapkin; A.A Korkin

Book ID
104305940
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
351 KB
Volume
69
Category
Article
ISSN
0167-9317

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✦ Synopsis

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 the fully hydroxylated t-ZrO (001) surface undergoes a 232 reconstruction.

2

The influence of surface dipole-dipole interactions on the calculated adsorption energy is discussed.

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