КФУ. Карточка публикации. DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications

КАЗАНСКИЙ
ФЕДЕРАЛЬНЫЙ УНИВЕРСИТЕТ

RUS

- EN
- 中文
- ES

DFT-BASED MODELING OF POLYPYROLE/B12N12 NANOCOMPOSITE FOR THE PHOTOCATALYTIC APPLICATIONS

Форма представления

Статьи в зарубежных журналах и сборниках

Год публикации

2022

Язык

английский

Авторы, сотрудники КФУ

Гумарова Ирина Ивановна, автор

Кавиани Садегх , автор

Недопекин Олег Владимирович, автор

Таюрский Дмитрий Альбертович, автор

Библиографическое описание на языке оригинала

Kaviani S, Tayurskii D.A, Nedopekin O.V, DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications//Journal of Physics and Chemistry of Solids. - 2022. - Vol.170, Is.. - Art. №110949.

Аннотация

Boron-based nanocomposites considered as one of the most promising photocatalysts, have drawn significant attention in the degradation of pollutants in aquatic environments. In this regard, density functional theory calculations were carried out on the B12N12 nanocluster interacted with various lengths of (PPy)n oligomers (n = 3, 5, 7, and 9) to predict the optical, electronic, charge transfer properties as well as the optimum composition of obtained (PPy)n/B12N12 nanocomposites. It was found that the most stable nanocomposite corresponds to (PPy)3/B12N12, which was supported by its greatest adsorption energy (−59.460 kcal mol−1) in the gas phase. The calculations in the gas phase and water showed that water as a solvent has a key role in the interaction between B12N12 nanocluster and (PPy)n oligomers. The results revealed that the adsorption of (PPy)9 oligomer on the B12N12 nanocluster leads to the highest reduction ( 2.672 eV) in the energy gap (Eg) value, while the lowest reduction ( 1.475 eV) was related to (PPy)3/B12N12 nanocomposite. Moreover, the natural bond orbital analysis showed that the charge flows from (PPy)n oligomers to the B12N12 nanocluster. Polarizability (α0) and first hyperpolarizability (β0) values revealed that the adsorption of (PPy)9 oligomer on the surface of B12N12 nanocluster has the most considerable effect on the optical response of B12N12 nanocluster due to increasing the α0 and β0 values about 492.49 and 5070.07 a.u, respectively. The UV–Vis spectra analysis showed that the (PPy)9/B12N12 nanocomposite has the highest bathochromic shift ( 245.39 nm) among other nanocomposites. Finally, quantum theory of atoms in molecules analysis showed that (PPy)n oligomers interact with B12N12 nanocluster through the partial covalent interactions.

Ключевые слова

PhotocatalystPolypyroleB12N12 nanoclusterOptical propertiesChemisorption

Название журнала

Journal of Physics and Chemistry of Solids

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85136510845&doi=10.1016%2fj.jpcs.2022.110949&partnerID=40&md5=3a905f258bf46a78d419901d265a01b8

Пожалуйста, используйте этот идентификатор, чтобы цитировать или ссылаться на эту карточку

https://repository.kpfu.ru/?p_id=269966

Полная запись метаданных

Поле DC	Значение	Язык
dc.contributor.author	Гумарова Ирина Ивановна	ru_RU
dc.contributor.author	Кавиани Садегх	ru_RU
dc.contributor.author	Недопекин Олег Владимирович	ru_RU
dc.contributor.author	Таюрский Дмитрий Альбертович	ru_RU
dc.date.accessioned	2022-01-01T00:00:00Z	ru_RU
dc.date.available	2022-01-01T00:00:00Z	ru_RU
dc.date.issued	2022	ru_RU
dc.identifier.citation	Kaviani S, Tayurskii D.A, Nedopekin O.V, DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications//Journal of Physics and Chemistry of Solids. - 2022. - Vol.170, Is.. - Art. №110949.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/?p_id=269966	ru_RU
dc.description.abstract	Journal of Physics and Chemistry of Solids	ru_RU
dc.description.abstract	Boron-based nanocomposites considered as one of the most promising photocatalysts, have drawn significant attention in the degradation of pollutants in aquatic environments. In this regard, density functional theory calculations were carried out on the B12N12 nanocluster interacted with various lengths of (PPy)n oligomers (n = 3, 5, 7, and 9) to predict the optical, electronic, charge transfer properties as well as the optimum composition of obtained (PPy)n/B12N12 nanocomposites. It was found that the most stable nanocomposite corresponds to (PPy)3/B12N12, which was supported by its greatest adsorption energy (−59.460 kcal mol−1) in the gas phase. The calculations in the gas phase and water showed that water as a solvent has a key role in the interaction between B12N12 nanocluster and (PPy)n oligomers. The results revealed that the adsorption of (PPy)9 oligomer on the B12N12 nanocluster leads to the highest reduction ( 2.672 eV) in the energy gap (Eg) value, while the lowest reduction ( 1.475 eV) was related to (PPy)3/B12N12 nanocomposite. Moreover, the natural bond orbital analysis showed that the charge flows from (PPy)n oligomers to the B12N12 nanocluster. Polarizability (α0) and first hyperpolarizability (β0) values revealed that the adsorption of (PPy)9 oligomer on the surface of B12N12 nanocluster has the most considerable effect on the optical response of B12N12 nanocluster due to increasing the α0 and β0 values about 492.49 and 5070.07 a.u, respectively. The UV–Vis spectra analysis showed that the (PPy)9/B12N12 nanocomposite has the highest bathochromic shift ( 245.39 nm) among other nanocomposites. Finally, quantum theory of atoms in molecules analysis showed that (PPy)n oligomers interact with B12N12 nanocluster through the partial covalent interactions.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject		ru_RU
dc.title	DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications	ru_RU
dc.type	Статьи в зарубежных журналах и сборниках	ru_RU