Interaction of NH_3 gas on α-MoO_3 nanostructures — a DFT investigation
The structural stability, electronic properties and NH_3 adsorption properties of pristine, Ti, Zr and F substituted α-MoO_3 nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of α-MoO_3 nanostructures is discussed in terms...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Institute for Condensed Matter Physics
2017-12-01
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| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.5488/CMP.20.23705 |