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...
Збережено в:
| Дата: | 2017 |
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| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2017
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/156999 |
| Теги: |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | 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 of formation energy. The electronic
properties of pristine, Ti, Zr and F incorporated α-MoO₃ nanostructures are discussed in terms of HOMO-LUMO
gap, ionization potential and electron affinity. α-MoO₃ nanostructures can be fine-tuned with suitable substitution impurity to improve the adsorption characteristics of ammonia, which can be used to detect NH3 in a
mixed environment. The present work gives an insight into tailoring α-MoO₃ nanostructures for NH₃ detection. |
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