Vibrational spectroscopic studies (FTIR and FT-Raman) and molecular dynamics analysis of industry inspired 3-amino-4-hydroxybenzene sulfonic acid

Ramarajan, D.; Tamilarasan, K.; Milanović, Žiko; Milenković, Dejan; Marković, Zoran; Sudha, S.; Kavitha, E.

doi:10.1016/j.molstruc.2019.127579

Cited by 17 publications

(5 citation statements)

References 46 publications

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“…The PBE in conjunction by def2SVP basis set is utilized to optimize the structures in this work, which has been widely applied to study complexes [38]. Empirical dispersion corrections from Grimme (D3) are also incorporated during this step [39]. The Ni(II) and Co(II) complexes are optimized and the frequencies of the optimized structures are calculated by the DFT and def2SVP basis sets.…”

Section: Methodsmentioning

confidence: 99%

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Insight into the Mechanism of Cobalt-Nickel Separation Using DFT Calculations on Ethylenediamine-Modified Silica Gel

Yang

Yuan

et al. 2023

Materials

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The separation of Co(II) and Ni(II) from leaching solution is gaining interest because Co(II) and Ni(II) are increasingly used in emerging strategic areas, such as power batteries. Herein, the surface of silica gel is functionalized with 1,2-ethylenediamine and used for the separation of Co(II) and Ni(II). The Co(II) removal efficiency of the modified silica is 80.2%, with a 4-fold improvement in the separation factor. The geometry, frequency, and electrostatic potential of the ethylenediamine modified silica gel (en/SG) are calculated. The corresponding properties of M2+ (M-Co, Ni) adsorbed on en/SG in an aqueous solution are simulated and analyzed. The results show that ethylenediamine tends to form [Men(H2O)4]2+ after binding to M2+, and the binding ability of Co(II) to ethylenediamine is stronger. Besides, the thermodynamic calculations show that en/SG has a more negative Gibbs free energy when absorbing Co(II) in aqueous solution, so en/SG is more inclined to bind with Co(II) preferentially. It is the difference in complexation ability between Ni, Co, and ethylenediamine that enlarges the difference in the original physical adsorption, thus strengthening the separation performance. This work will provide guidance for a rational design of high-performance nickel-cobalt adsorption materials.

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Section: Methodsmentioning

confidence: 99%

“…Single point energy and ∆G are obtained by the M06-2X and def2-TZVP basis sets. The IEFPCM model is used to calculate the solvent effect [39,40].…”

Section: Methodsmentioning

confidence: 99%

Insight into the Mechanism of Cobalt-Nickel Separation Using DFT Calculations on Ethylenediamine-Modified Silica Gel

Yang

Yuan

et al. 2023

Materials

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“…But the bending vibration of C−O−C belonging to GenX moves toward higher wave numbers (from 866 to 880 cm −1 ), while C−C moves toward lower wave numbers (from 1456 to 1434 cm −1 ). 37 At 1137 cm −1 , three equivalent oxygen atoms in NaHSO 3 symmetrically stretch and vibrate to 1159 cm −1 . 38 It indicated that there was an interaction force between GenX, NaHSO 3 , and Fe(800) caused by electrostatic and hydrophobic interactions, which shortened the attack distance of hydrated electrons generated by NaHSO 3 after UV irradiation into GenX and further enhanced to the degradation and defluorination percentage of GenX.…”

Section: Defluorination Mechanism Of Genxmentioning

confidence: 99%

Novel Defluorination Pathways of Perfluoroether Compounds (GenX): α-Fe₂O₃ Nanoparticle Layer Retains Higher Concentrations of Effective Hydrated Electrons

Qi,

Yang,

Cui

et al. 2024

Environ. Sci. Technol.

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The development of efficient defluorination technology is an important issue because the kind of emerging pollutant of hexafluoropropylene oxide dimer acid (GenX) as an alternative to perfluorooctanoic acid (PFOA) has the higher environmental risks. In the UV/bisulfite system, we first developed a hydrophobic confined α-Fe 2 O 3 nanoparticle layer rich in oxygen vacancies, which accelerated the enrichment of HSO 3 − and GenX on the surface and pores through electrostatic attraction and hydrophobic interaction, retaining more hydrated electrons (e aq − ) and rapidly destroying GenX under UV excitation. Especially, under anaerobic and aerobic conditions, the degradation percentage of GenX obtain nearly 100%, defluorination of GenX to 88 and 57% respectively. It was amazed to find that the three parallel H/F exchange pathways triggered by the rapid reactions of e aq − and GenX, which were unique to anaerobic conditions, improved the efficiency of fluoride removal and weaken the interference of dissolved oxygen and H + . Therefore, this study provided an available material and mechanism for sustainable fluoride removal from wastewater in aerobic and anaerobic conditions.

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“…Pure APSA displays the characteristic sulfonic acid peaks at 1294, 1158, 1030, and 688 cm À1 . [48] The asymmetric and symmetric stretching of S═O occurs at 1158 and 1030 cm À1 , respectively, while 1294 and 688 cm À1 denote S-O stretching of the -S-OH functional group (Figure 2e and S3b, Supporting Information). [48,49] The 1644 and 1498 cm À1 bands are characteristic of N-H bending by -NH 2 and -NH 3 þ , respectively, while the bands at 2960 and 2866 cm À1 are attributed to antisymmetric and symmetric stretching by the -NH 3 þ group of APSA salt (Figure S3c,d, Supporting Information, respectively).…”

Section: Optoelectronic Properties Of 2d-rpp Thin Filmsmentioning

confidence: 99%

“…[48] The asymmetric and symmetric stretching of S═O occurs at 1158 and 1030 cm À1 , respectively, while 1294 and 688 cm À1 denote S-O stretching of the -S-OH functional group (Figure 2e and S3b, Supporting Information). [48,49] The 1644 and 1498 cm À1 bands are characteristic of N-H bending by -NH 2 and -NH 3 þ , respectively, while the bands at 2960 and 2866 cm À1 are attributed to antisymmetric and symmetric stretching by the -NH 3 þ group of APSA salt (Figure S3c,d, Supporting Information, respectively). [50,51] Hydroxyl group peaks are identified at 1362 and 1075 cm À1 , caused by O-H and C-O stretching, respectively (Figure S3e,f, Supporting Information).…”

Section: Optoelectronic Properties Of 2d-rpp Thin Filmsmentioning

confidence: 99%

Ruddlesden–Popper Perovskites with Narrow Phase Distribution for Air‐Stable Solar Cells

Ramakrishnan

et al. 2022

Solar RRL

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2D Ruddlesden–Popper perovskites have risen to prominence as stable and efficient photovoltaic materials because of their structural diversity, rich photophysics, and low moisture ingression. However, thin films processed from stoichiometric precursor solutions possess a broad phase distribution of different number of inorganic layers with random crystal orientation, crippling device performance. The effect of methylammonium chloride (MACl) and 3‐amino‐4‐phenolsulfonic acid (APSA) on the fabrication of perpendicularly oriented (PEA)2MA4Pb5I16 films with narrow phase distribution using antisolvent and hot‐casting processing techniques is investigated. MACl plays a critical role in suppressing parasitic n ≤ 2 and 3D‐like phases. APSA performs the dual function of trap passivation and further narrowing phase polydispersity through strong coordination with Pb2+. Ex situ grazing‐incident wide‐angle X‐Ray scattering (GIWAXS) and ultrafast spectroscopic characterization reveal uniformly mixed‐phase distribution with disordered orientation in antisolvent treated films, while additive‐assisted hot‐casting treatment results in oriented, reverse‐graded phase distribution, i.e., small‐n on the film surface and large‐n at the bottom. Arising thin films enable efficient p–i–n solar cells with an efficiency of 14.34%, and a Voc of 1.20 V, retaining 96% initial efficiency after 1440 h under ambient conditions (RH = 50–60%) without encapsulation.

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Vibrational spectroscopic studies (FTIR and FT-Raman) and molecular dynamics analysis of industry inspired 3-amino-4-hydroxybenzene sulfonic acid

Cited by 17 publications

References 46 publications

Insight into the Mechanism of Cobalt-Nickel Separation Using DFT Calculations on Ethylenediamine-Modified Silica Gel

Insight into the Mechanism of Cobalt-Nickel Separation Using DFT Calculations on Ethylenediamine-Modified Silica Gel

Novel Defluorination Pathways of Perfluoroether Compounds (GenX): α-Fe₂O₃ Nanoparticle Layer Retains Higher Concentrations of Effective Hydrated Electrons

Ruddlesden–Popper Perovskites with Narrow Phase Distribution for Air‐Stable Solar Cells

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Vibrational spectroscopic studies (FTIR and FT-Raman) and molecular dynamics analysis of industry inspired 3-amino-4-hydroxybenzene sulfonic acid

Cited by 17 publications

References 46 publications

Insight into the Mechanism of Cobalt-Nickel Separation Using DFT Calculations on Ethylenediamine-Modified Silica Gel

Insight into the Mechanism of Cobalt-Nickel Separation Using DFT Calculations on Ethylenediamine-Modified Silica Gel

Novel Defluorination Pathways of Perfluoroether Compounds (GenX): α-Fe2O3 Nanoparticle Layer Retains Higher Concentrations of Effective Hydrated Electrons

Ruddlesden–Popper Perovskites with Narrow Phase Distribution for Air‐Stable Solar Cells

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Resources

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Novel Defluorination Pathways of Perfluoroether Compounds (GenX): α-Fe₂O₃ Nanoparticle Layer Retains Higher Concentrations of Effective Hydrated Electrons