Interaction of NH₃ gas on α-MoO₃ nanostructures — a DFT investigation
The structural stability, electronic properties and NH₃ adsorption properties of pristine, Ti, Zr and F substituted α-MoO₃ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of α-MoO₃ nanostructures is discussed in terms o...
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Datum: | 2017 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | English |
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Інститут фізики конденсованих систем НАН України
2017
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Schriftenreihe: | Condensed Matter Physics |
Online Zugang: | http://dspace.nbuv.gov.ua/handle/123456789/156999 |
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Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
Zitieren: | Interaction of NH₃ gas on α-MoO₃ nanostructures — a DFT investigation / V. Nagarajan, R. Chandiramouli // Condensed Matter Physics. — 2017. — Т. 20, № 2. — С. 23705: 1–16. — Бібліогр.: 58 назв. — англ. |
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