A Quantum Chemical Study Of Water And Ammonia Adsorption Mechanisms On Titanium Dioxide Surfaces
Theoretical methods can be used to describe surface chemical reactions in detail and with sufficient accuracy. Advances, especially in density functional theory (DFT) method, enable to compare computational results with experiments. Quantum chemical calculations employing ONIOM DFT/B3LYP/6-31G**-MM/...
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| Format: | Others |
| Language: | Eng |
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METU
2010
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| Online Access: | http://etd.lib.metu.edu.tr/upload/12611522/index.pdf |