Density Functional Theory Investigation into the B and Ga Doped Clean and Water Covered γ-Alumina Surfaces
The structures and energies of the B and Ga incorporated γ-alumina surface as well as the adsorption of water are investigated using dispersion corrected density functional theory. The results show that the substitution of surface Al atom by B atom is not so favored as Ga atom. The substitution reac...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi Limited
2017-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2017/6215315 |