Assessing the efficacy of aluminum metal clusters Al13 and Al15 in mitigating NO2 and SO2 pollutants: a DFT investigation

Laraib, Sajida Riffat; Liu, Ji; Xia, Yuan-gu; Wu, Yang-wen; Mohammadi, Mohsen Doust; Noor, Nayab Fatima; Lu, Qiang

doi:10.1039/d4ra00708e

Cited by 1 publication

(2 citation statements)

References 78 publications

(94 reference statements)

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“…22,23 For structure optimization of systems containing metal complexes, using of def2-SVP base set can ensure optimization accuracy as well as significant time savings. 24 Frequency analysis has been performed at the same level of theory, and no imaginary frequencies have been observed in the optimization results, which confirms that the optimized structure is a true global minimum. The single-point energies of the optimized phthalocyanine molecules were calculated at the B3LYP-D3(BJ)/6-31G(d,p) level.…”

Section: Materials and Experimentsmentioning

confidence: 63%

“…Quantum chemical study is considered as a powerful tool to examine the molecular orbital information and the types of the electronic excited states . The ground state structure optimization of the three modified phthalocyanine molecules was performed under density functional theory (DFT) with the B3LYP-D3 (BJ) functional and the def2-SVP basis set. , For structure optimization of systems containing metal complexes, using of def2-SVP base set can ensure optimization accuracy as well as significant time savings . Frequency analysis has been performed at the same level of theory, and no imaginary frequencies have been observed in the optimization results, which confirms that the optimized structure is a true global minimum.…”

Section: Materials and Experimentsmentioning

confidence: 99%

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One- and Two-Photon Photophysical Properties, Ultrafast Dynamics, and DFT Study of Three Modified Zinc Phthalocyanines

Zhang,

Wang,

Meng

et al. 2024

J. Phys. Chem. A

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As two-photon absorption (TPA) materials, phthalocyanine molecules have promising application prospects due to their large TPA absorption cross-section, high thirdorder nonlinear optical susceptibility, and ultrafast response characteristics. In this work, optical properties and the ultrafast response of three modified zinc phthalocyanine molecules (P-HPcZn, Pc-P-Pc, and (DR1) 4 PcZn) were analyzed. No obvious side-shoulder absorption peaks in the Q-band can be observed from the steady-state absorption spectra of the three molecules, confirming the lack of aggregation products in the solutions of our measurement. Open-aperture Z-scan results show relatively large TPA cross-section values of 136.4 and 55.3 GM for Pc-P-Pc and (DR1) 4 PcZn, respectively. The nonlinear optical results show that the absorption process observed under the excitation of femtosecond pulses is a reverse saturable absorption (RSA) mechanism. Up-conversion fluorescence spectra of (DR1) 4 PcZn in THF solution indicate that the fluorescence emission mechanism is TPA. In the study of ultrafast dynamics, the transient absorption spectra were investigated and the decay lifetime of the dynamic traces corresponding to some representative probe wavelengths was obtained through data fitting with a multi-exponential function. Finally, the charge transfer and excited state properties of the modified zinc phthalocyanine molecules were discussed in depth by the DFT method. The energy gaps of P-HPcZn, Pc-P-Pc, and (DR1) 4 PcZn are 2.16, 1.39, and 2.13 eV, respectively. The results indicate that the Pc-P-Pc of donor−acceptor−donor (D-A-D) structure has the smallest energy gap as well as the best charge transfer properties.

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Section: Materials and Experimentsmentioning

confidence: 63%

Section: Materials and Experimentsmentioning

confidence: 99%

One- and Two-Photon Photophysical Properties, Ultrafast Dynamics, and DFT Study of Three Modified Zinc Phthalocyanines

Zhang,

Wang,

Meng

et al. 2024

J. Phys. Chem. A

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Assessing the efficacy of aluminum metal clusters Al₁₃ and Al₁₅ in mitigating NO₂ and SO₂ pollutants: a DFT investigation

Abstract: The Al15 and Al13 exhibit excellent performance on NO2 and SO2 adsorption. The depiction explores critical points (3, −1) and the interatomic relationships between Al13 and NO2.

Cited by 1 publication

References 78 publications

One- and Two-Photon Photophysical Properties, Ultrafast Dynamics, and DFT Study of Three Modified Zinc Phthalocyanines

One- and Two-Photon Photophysical Properties, Ultrafast Dynamics, and DFT Study of Three Modified Zinc Phthalocyanines

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