DFT investigation of NH3 gas interactions on TeO2 nanostructures
The structural, electronic and adsorption properties of NH3 on pristine, Sn and F substituted TeO2 nanostructures were investigated using density functional theory with B3LYP/LanL2DZ basis set. The electronic properties of pristine, Sn and F incorporated TeO2 nanostructures were explained with ioniz...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2016-04-01
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| Series: | Progress in Natural Science: Materials International |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1002007116300107 |