Open Access
Journal of Molecular Liquids, volume 365, pages 120131
DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet
Publication type: Journal Article
Publication date: 2022-11-01
Journal:
Journal of Molecular Liquids
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 6
ISSN: 01677322, 18733166
Materials Chemistry
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Abstract
• DFT calculations were used to evaluate adsorption properties of some heavy metal ions onto the surface of bowl-like B 30 nanosheet. • DOS curves show that bowl-like B 30 nanosheet is a semiconductor. • Adsorption energy between some metal ions (Hg 2+ , Pb 2+ , and Sn 2+ ) and bowl-like B 30 nanosheet was so weak. • Among metal ions, As 3+ has the highest adsorption energy with bowl-like B 30 nanosheet. Contamination of water resources by heavy metal ions, is a drastic environmental concern. In this study, the interaction of Cd 2+ , Hg 2+ , Pb 2+ , Sn 2+ , As 3+ , Sb 3+ , and Cr 3+ metal ions onto surface of the bowl-like B 30 nanosheet was scrutinized based on density functional theory (DFT) calculations. Adsorption energy (E ads ) values revealed that the As 3+ interacted better with bowl-like B 30 nanosheet in comparison to other metal ions, having adsorption energy values of −299.57 and −628.56 kcal mol −1 in the gas phase and aqueous media, respectively. However, Hg 2+ , Pb 2+ , and Sn 2+ metal ions physically adsorbed onto bowl-like B 30 nanosheet in the gas phase because of their much less value of adsorption energy. The sign of adsorption Gibbs free energy change (ΔG ads ) and adsorption enthalpy change (ΔH ads ) values for all complexes was found to be negative in the gas phase and aqueous media, which indicated that the adsorption process is spontaneous and exothermic. Frontier molecular orbital (FMO) analysis exhibited a decrease in the HOMO-LUMO energy gap of studied complexes, boosting the electrical conductivity of these complexes. Natural bond orbital (NBO) analysis and charge decomposition analysis (CDA) revealed donor–acceptor charge transfer interactions in the complexes. The UV–vis results depicted that λ max was red-shifted during interactions of meal ions with bowl-like B 30 nanosheet. Finally, quantum theory of atoms in molecules (QTAIM) exhibited that the interaction between As 3+ metal ion and the nanosheet is covalent in nature, while the other metal ions have predominantly electrostatic with partially covalent and non-covalent characters. The theoretical results of the study represented the feasibility of applying bowl-like B 30 nanosheet to remove heavy metal ions, especially As 3+ and providing information for experimental researchers to treat wastewaters.
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Kaviani S. et al. DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet // Journal of Molecular Liquids. 2022. Vol. 365. p. 120131.
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Kaviani S., TAYURSKII D. A., Nedopekin O. V., Gumarova I. DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet // Journal of Molecular Liquids. 2022. Vol. 365. p. 120131.
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TY - JOUR
DO - 10.1016/j.molliq.2022.120131
UR - https://doi.org/10.1016%2Fj.molliq.2022.120131
TI - DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet
T2 - Journal of Molecular Liquids
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 - 120131
VL - 365
SN - 0167-7322
SN - 1873-3166
ER -
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@article{2022_Kaviani,
author = {Sadegh Kaviani and D. A. TAYURSKII and Oleg V Nedopekin and Irina Gumarova},
title = {DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet},
journal = {Journal of Molecular Liquids},
year = {2022},
volume = {365},
publisher = {Elsevier},
month = {nov},
url = {https://doi.org/10.1016%2Fj.molliq.2022.120131},
pages = {120131},
doi = {10.1016/j.molliq.2022.120131}
}