KFU. Card publication. DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications

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FEDERAL UNIVERSITY

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

Form of presentation

Articles in international journals and collections

Year of publication

2022

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Authors, employees of KFU

Gumarova Irina Ivanovna, author

Kaviani Sadegkh , author

Nedopekin Oleg Vladimirovich, author

Tayurskiy Dmitriy Albertovich, author

Bibliographic description in the original language

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.

Annotation

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.

Keywords

PhotocatalystPolypyroleB12N12 nanoclusterOptical propertiesChemisorption

The name of the journal

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

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=269966&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Gumarova Irina Ivanovna	ru_RU
dc.contributor.author	Kaviani Sadegkh	ru_RU
dc.contributor.author	Nedopekin Oleg Vladimirovich	ru_RU
dc.contributor.author	Tayurskiy Dmitriy Albertovich	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/eng/?p_id=269966&p_lang=2	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	Articles in international journals and collections	ru_RU