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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| Дата: | 2017 |
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| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
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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 |
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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| id |
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irk-123456789-1569992019-06-20T01:27:58Z Interaction of NH₃ gas on α-MoO₃ nanostructures — a DFT investigation Nagarajan, V. Chandiramouli, R. 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. Структурна стiйкiсть, електроннi властивостi i NH₃ адсорбцiйнi властивостi первинних, Ti, Zr i F замiщених α-MoO₃ наноструктур успiшно вивченi, використовуючи теорiю функцiоналу густини з B3LYP/ LanL2DZ базисним набором. Структурна стiйкiсть α-MoO₃ наноструктур обговорюється в термiнах енергiї утворювання. Електроннi властивостi первинних, Ti, Zr i F iнкорпорованих α-MoO₃ наноструктур обговорюються в термiнах HOMO-LUMO щiлини, потенцiалу iонiзацiї та електронної афiнностi. α-MoO₃ наноструктури можуть бути точно-регульованi за допомогою пiдходящої домiшки замiщення для покращення адсорбцiйних властивостей амонiяку, що може бути використано для виявлення NH₃ в змiшаному середовищi. Дана робота дає розумiння про застосування α-MoO₃ наноструктур для виявлення NH₃. 2017 Article 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. 1607-324X PACS: 71.15.Mb DOI:10.5488/CMP.20.23705 arXiv:1706.07305 http://dspace.nbuv.gov.ua/handle/123456789/156999 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
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. |
| format |
Article |
| author |
Nagarajan, V. Chandiramouli, R. |
| spellingShingle |
Nagarajan, V. Chandiramouli, R. Interaction of NH₃ gas on α-MoO₃ nanostructures — a DFT investigation Condensed Matter Physics |
| author_facet |
Nagarajan, V. Chandiramouli, R. |
| author_sort |
Nagarajan, V. |
| title |
Interaction of NH₃ gas on α-MoO₃ nanostructures — a DFT investigation |
| title_short |
Interaction of NH₃ gas on α-MoO₃ nanostructures — a DFT investigation |
| title_full |
Interaction of NH₃ gas on α-MoO₃ nanostructures — a DFT investigation |
| title_fullStr |
Interaction of NH₃ gas on α-MoO₃ nanostructures — a DFT investigation |
| title_full_unstemmed |
Interaction of NH₃ gas on α-MoO₃ nanostructures — a DFT investigation |
| title_sort |
interaction of nh₃ gas on α-moo₃ nanostructures — a dft investigation |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2017 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/156999 |
| citation_txt |
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. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT nagarajanv interactionofnh3gasonamoo3nanostructuresadftinvestigation AT chandiramoulir interactionofnh3gasonamoo3nanostructuresadftinvestigation |
| first_indexed |
2023-05-20T17:50:58Z |
| last_indexed |
2023-05-20T17:50:58Z |
| _version_ |
1796154234537771008 |