Journal of Physics and Chemistry of Solids, volume 170, pages 110949
DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications
Publication type: Journal Article
Publication date: 2022-11-01
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 4
ISSN: 00223697
General Chemistry
Condensed Matter Physics
General Materials Science
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 B 12 N 12 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 /B 12 N 12 nanocomposites. It was found that the most stable nanocomposite corresponds to (PPy) 3 /B 12 N 12 , 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 B 12 N 12 nanocluster and (PPy) n oligomers. The results revealed that the adsorption of (PPy) 9 oligomer on the B 12 N 12 nanocluster leads to the highest reduction ( ∼ 2.672 eV) in the energy gap (E g ) value, while the lowest reduction ( ∼ 1.475 eV) was related to (PPy) 3 /B 12 N 12 nanocomposite. Moreover, the natural bond orbital analysis showed that the charge flows from (PPy) n oligomers to the B 12 N 12 nanocluster. Polarizability (α 0 ) and first hyperpolarizability (β 0 ) values revealed that the adsorption of (PPy) 9 oligomer on the surface of B 12 N 12 nanocluster has the most considerable effect on the optical response of B 12 N 12 nanocluster due to increasing the α 0 and β 0 values about 492.49 and 5070.07 a.u, respectively. The UV–Vis spectra analysis showed that the (PPy) 9 /B 12 N 12 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 B 12 N 12 nanocluster through the partial covalent interactions. • DFT method was employed to development of novel (PPy) n /B 12 N 12 nanocomposites for photocatalytic applications. • The photocatalytic activities of B 12 N 12 doped with polypyrole were improved. • (PPy) 9 -doped B 12 N 12 shows the most remarkable photocatalytic activities. • (PPy) n /B 12 N 12 nanocomposites can be used in optoelectronic devices.
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Kaviani S. et al. DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications // Journal of Physics and Chemistry of Solids. 2022. Vol. 170. p. 110949.
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Kaviani S., TAYURSKII D. A., Nedopekin O. V., Gumarova I. DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications // Journal of Physics and Chemistry of Solids. 2022. Vol. 170. p. 110949.
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TY - JOUR
DO - 10.1016/j.jpcs.2022.110949
UR - https://doi.org/10.1016%2Fj.jpcs.2022.110949
TI - DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications
T2 - Journal of Physics and Chemistry of Solids
AU - Kaviani, Sadegh
AU - TAYURSKII, D. A.
AU - Nedopekin, Oleg V
AU - Gumarova, Irina
PY - 2022
DA - 2022/11/01 00:00:00
PB - Elsevier
SP - 110949
VL - 170
SN - 0022-3697
ER -
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@article{2022_Kaviani,
author = {Sadegh Kaviani and D. A. TAYURSKII and Oleg V Nedopekin and Irina Gumarova},
title = {DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications},
journal = {Journal of Physics and Chemistry of Solids},
year = {2022},
volume = {170},
publisher = {Elsevier},
month = {nov},
url = {https://doi.org/10.1016%2Fj.jpcs.2022.110949},
pages = {110949},
doi = {10.1016/j.jpcs.2022.110949}
}