Journal of Molecular Liquids最新文献

{"title":"Computational evaluation of phosphonium ILs as CO2 absorbents for electrochemistry","authors":"Lorenzo K. Follador ,&nbsp;Rafael G. Pereira ,&nbsp;Primaggio S. Mantovi ,&nbsp;Leonardo J.A. Siqueira ,&nbsp;Roberto M. Torresi","doi":"10.1016/j.molliq.2024.126431","DOIUrl":"10.1016/j.molliq.2024.126431","url":null,"abstract":"<div><div>Since phosphonium-based ionic liquids (ILs) are suitable electrolytes for electrochemical reduction, a computationally informed analysis of these ILs was conducted to assess their ability to absorb CO₂. In this work, theoretical and experimental approaches were mixed with a focus on gas solubility, transport properties, and structural characterization. The calculations included free energy of solvation (ΔG), the Henry constant (K_h), and short-range energies (Coulomb plus Lennard–Jones). Two ILs, [P₁₄₄₄][TFSI] and [P₁₄₄₄][FSI], were selected for further evaluation because of their lower K_h values. The enthalpy and entropy of the solvation process for these selected ILs were computationally determined; both ILs were found to have a favourable enthalpy of solvation for gas dissolution, and [P₁₄₄₄][TFSI] had a lower penalty for solvation (less negative entropy). Moreover, the analysis revealed competition among the ions interacting with the gas. The structural characterization of the [P₁₄₄₄][TFSI] and [P₁₄₄₄][FSI] with the CO₂ systems involved radial and spatial distribution functions. The gas was likely enveloped by an anion cage, and oxygen and fluorine exhibited greater interactions with the carbon atom of CO₂ than nitrogen. The viscosity and density were also calculated for the two systems, and the addition of CO₂ only caused a slight change on these values. Experiments on viscosity and density confirmed the computational results; here, compared with those of neat ionic liquids, an approximate 4 % decrease in the viscosity of CO₂-saturated systems was observed. Finally, the actual CO₂ solubility in [P₁₄₄₄][TFSI] was experimentally determined to be 120 mM; this value was nearly four times greater than those of typical aqueous bicarbonate solutions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126431"},"PeriodicalIF":5.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced dispersion of graphene sheets in various liquid solvents supported by poly(ionic liquid) via non-covalent interaction","authors":"Wei Liu ,&nbsp;Routeng Wu ,&nbsp;Ting Luo ,&nbsp;Yuan Liang ,&nbsp;Hai Wan ,&nbsp;Yuhan Chen ,&nbsp;Yuwei Chen ,&nbsp;Peng Wei ,&nbsp;Shuohan Huang ,&nbsp;Yong He ,&nbsp;Yanping Wang ,&nbsp;Yumin Xia","doi":"10.1016/j.molliq.2024.126428","DOIUrl":"10.1016/j.molliq.2024.126428","url":null,"abstract":"<div><div>In this study, a new method for the preparation of graphene using poly(ionic liquid) [PEP-MIM]Cl was found and the complex [PEP-MIM]Cl-GO, which combines with graphene oxide (GO) via electrostatic and π-π interactions, was investigated to be dissolved in the organic or aqueous phase, depending on the concentration of the poly(ionic liquid), and to be stably dispersed and liquid crystalline. After reduction to graphene (rGO) by L(+)-ascorbic acid, this stable dispersion can still exist without any agglomerates, and thus the poly(ionic liquid)- functionalised graphene [PEP-MIM]Cl-rGO with good dispersibility in water was prepared, and some explorations of phase transfer and anion exchange of [PEP-MIM]Cl-rGO based on the ion exchangeability of the poly(ionic liquid) were made. exchange, and the success of the preparation of poly(ionic liquid)-functionalized graphene was confirmed by TEM, AFM, FTIR, Raman and other characterizations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126428"},"PeriodicalIF":5.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657516","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Developing translucent emulsions using sustainable NADES-based extracts","authors":"David S. Freitas ,&nbsp;Diana Rocha ,&nbsp;Joana Santos ,&nbsp;Jennifer Noro ,&nbsp;Tânia D. Tavares ,&nbsp;Marta O. Teixeira ,&nbsp;Daniela Araújo ,&nbsp;Joana Castro ,&nbsp;Sónia Silva ,&nbsp;Helena P. Felgueiras ,&nbsp;Artur Ribeiro ,&nbsp;Armando Venâncio ,&nbsp;Artur Cavaco-Paulo ,&nbsp;Carla Silva","doi":"10.1016/j.molliq.2024.126413","DOIUrl":"10.1016/j.molliq.2024.126413","url":null,"abstract":"<div><div>In this work, we explored natural deep eutectic solvents (NADES) for developing translucent NADES-in-oil emulsions (TEs) for cosmetic applications. NADES, composed of lactic acid and glycerol (1:1 and 1:4 ratios), were selected for their natural origin, non-toxicity, and compatibility with living organisms. These green solvents facilitated the extraction of bioactive compounds from <em>Lavandula angustifolia</em>, <em>Corymbia citriodora</em>, <em>Thymus vulgaris</em>, <em>Quercus suber</em>, <em>Allium sativum</em>, and <em>Origanum vulgare</em>. The resulting NADES-extracts were characterized using LC-MS for compound identification and incorporated into TEs formulations. The content of phenolics, flavonoids, chelating power, and the antioxidant activity were assessed for both NADES-extracts an TEs. The produced TEs (50 wt% egg L-α-phosphatidylcholine (EPC), 20 wt% ethanol, 20 wt% olive oil, and 10 wt% NADES/NADES-extracts) effectively hindered the activity of enzymes responsible for skin melanin regulation and aging, namely tyrosinase (IC₅₀ ≈ 0.18 mg/mL for eucalyptus) and elastase (IC₅₀ ≈ 0.23 mg/mL for thyme). Gram-negative bacteria, particularly <em>K. pneumoniae</em>, were found to be more susceptible to NADES-extracts and TE-extracts, resulting in larger zones of inhibition. The study reported no toxic effects in the larval model, with a noticeable decrease (2-fold) in melanization in <em>G. mellonella</em> larvae after TE application. Cytotoxicity results indicated that TEs could be tolerated in skin cells at concentrations up to 5 %. Transdermal testing showed TEs permeation into the skin of 1–5 %, suggesting their use for cosmetic purposes without significant cellular damage. This study highlights the potential of NADES combined with natural extracts as sustainable, non-toxic ingredients in cosmetic formulations, paving the way for innovative skin regeneration products.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126413"},"PeriodicalIF":5.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solution-processed planarly oriented thin films of cholesteric liquid-crystalline semiconductors","authors":"Shuhei Morishita ,&nbsp;Masaki Kunihiro ,&nbsp;Masahiro Funahashi ,&nbsp;Noriaki Tsurumachi","doi":"10.1016/j.molliq.2024.126425","DOIUrl":"10.1016/j.molliq.2024.126425","url":null,"abstract":"<div><div>We have successfully fabricated cholesteric liquid-crystalline (CLC) semiconductor thin films from the mixture of dimeric and monomeric compounds based on oligo(<em>p</em>-phenylenevinylene) units by spin-coating method. This is the first example of solution-processed planarly orientated thin film in CLC semiconductors. The mixture exhibited a CLC phase at lower temperatures than the compound alone, allowing the fabrication of spin-coated CLC thin films at room temperature. Furthermore, the dimeric compound has trifluoromethyl groups that exhibited high solubility in organic solvents such as chloroform due to its improved hydrophobicity. In addition, the high hydrophobicity of the trifluoromethyl groups lowers the surface tension of the liquid–crystal material, resulting in planar orientation.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126425"},"PeriodicalIF":5.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657734","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sodium titanate (Na2Ti4O9) nanoribbons for effective removal of organic dyes from water: Experimental and computational studies","authors":"Asmaa Abdelkarim,&nbsp;Ayman H. Zaki,&nbsp;Samaa I. El-Dek,&nbsp;Mohamed Taha","doi":"10.1016/j.molliq.2024.126414","DOIUrl":"10.1016/j.molliq.2024.126414","url":null,"abstract":"<div><div>In this work, Na₂Ti₄O₉ nanoribbons (NTRs) were synthesized using the hydrothermal method for its potential application in water treatment. The NTRs were characterized by X-ray diffraction, field emission scanning electron microscopy, energy dispersive X-ray spectroscopy, transmission electron microscopy, zeta potential, Fourier Transform infrared spectroscopy, and surface area analyzer. The adsorption of organic dyes, including cationic methyl green (MeG) and methylene blue (MB) model pollutants, onto the NTRs was explored for the first time. Various parameters such as pH, adsorbent dose, initial dye concentration, regeneration, contact time, the effect of temperature, and thermodynamics were studied to determine the efficiency of NTRs for removing both dyes from water. A variety of isotherm and kinetic models were applied to fit the dye adsorption data at pH 7.0, providing insights into the adsorption mechanism and process kinetics. Kinetic data for both dyes fit well with pseudo-second-order and mixed 1,2-order models. The isotherm data agreed well with Langmuir-Freundlich and Sips models. At the studied temperatures of 298.2, 318.2, and 328.2 K, the maximum adsorption capacities for MeG (353.2, 367.7, and 443.2 mg·g⁻¹) are significantly higher than for MB (29.3, 52.6, and 67.2 mg·g⁻¹), indicating a stronger affinity for MeG, with adsorption efficiency improving as temperature increases. The MeG samples at 328.2 K exhibited interesting behavior. After adsorption, the samples became colorless, with a final pH near 7.0, indicating effective dye removal. However, the color faintly reappeared at pH 4.0, suggesting pH-dependent behavior and incomplete dye removal. The adsorption mechanism on the NTRs surface was investigated using Monte Carlo and molecular dynamics simulations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126414"},"PeriodicalIF":5.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657580","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluating spectrophotometric and antioxidant activity methods for phenolic compounds quantification in natural deep eutectic solvents","authors":"Gabriela Soares Macello Ramos,&nbsp;Fernanda de Sousa Bezerra,&nbsp;Roberta Nogueira Pereira da Silva,&nbsp;Matheus Grilo de Oliveira Carvalho,&nbsp;Maria Gabriela Bello Koblitz","doi":"10.1016/j.molliq.2024.126375","DOIUrl":"10.1016/j.molliq.2024.126375","url":null,"abstract":"<div><div>Natural deep eutectic solvents (NaDES) are a new generation of sustainable solvents with unique physicochemical properties derived from their natural composition. This study addressed the accuracy of spectrophotometric analytical methods in quantifying phenolic compounds, namely chlorogenic acid, in NaDES, both as a standard and as part of more complex natural extracts. Comparative analyses of different quantification methods were conducted, using HPLC as the reference, revealing the influence of solvent components on the accuracy of results. Pearson’s correlation was evaluated between the colorimetric and chromatographic methods through the comparison of standard curves. The Folin-Ciocalteu reagent method was highlighted as the most correlated with the reference method in NaDES composed of lactic acid, while the Fast Blue BB method was noted for NaDES composed of glycerol, both with Pearson’s R values greater than 0.99. Variations in pH and solvent composition affected the sensitivity of the spectrophotometric methods, requiring a customized approach for each solvent. However, when spectrophotometric methods were applied to sunflower meal extracts, none, not even when antioxidant activity evaluation methods were used, was able to replicate the order of extraction efficiency revealed by the HPLC analysis, namely: AL:G &gt; EtOH &gt; CC:GL &gt; U:GL &gt; B:AL. The best results were achieved – correctly identifying the two best extraction solvents – when a solvent-directed method was used to analyze each extract, which resulted in extracts containing 3,075.78 μg CGA mL⁻¹ AL:G and 2,384.83 μg CGA mL⁻¹ EtOH, but also 2,002.67 μg CGA mL⁻¹ B:AL; 1,488.68 μg CGA mL⁻¹ U:GL and 579,14 μg CGA mL⁻¹ CC:GL. This study contributed to a more comprehensive understanding of the challenges associated with the spectrophotometric analysis of phenolic compounds in NaDES, highlighting the need to select the right analytical method for each different solvent formulation.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126375"},"PeriodicalIF":5.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657678","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of the impact of internal acceptor and π-linker in 2, 5-di(2-thienyl)pyrrole based organic dye photosensitizer for DSSCs","authors":"Pankaj Verma,&nbsp;Vipin Kumar,&nbsp;Prabhakar Chetti","doi":"10.1016/j.molliq.2024.126405","DOIUrl":"10.1016/j.molliq.2024.126405","url":null,"abstract":"<div><div>The effect of π-linkers and internal acceptor group on the optoelectronic characteristics of D-π-A and D-A′-π-A dyes for dye-sensitized solar cells (DSSCs) were examined. The DFT was used for estimating geometries and charge transport parameters, and the TD-DFT for calculating electronic excitations of these dyes. HOMO, LUMO, and HOMO-LUMO energy gap were also calculated for appreciating the suitable electron transfer, dye regeneration, and charge injection. For achieving the improved performance of dyes in DSSC, injection driving force (ΔG_inj), short circuit current density (J_SC), the open circuit voltage (V_OC), light harvesting efficiency (LHE), dye regeneration energy (ΔG_reg), and Power conversion efficiency were also determined. For suitable Power conversion efficiency of the DSSCs, electron affinity (EA), hole and electron extraction potential, Ionization potential (IP), Total density of states, and Electrostatic potential (ESP) were also calculated. The result shows that the internal acceptor and π-linkers affect the photovoltaic parameters and a small variations in the dye architecture increase the efficiency of DSSCs. The dyes containing biphenyl π-linkers showed maximum power conversion efficiency for solar cell.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126405"},"PeriodicalIF":5.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657685","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of CuO/BiVO4 S-scheme heterojunction with improved carrier separation for efficient piezo-photocatalytic degradation of tetracycline","authors":"Haiyue Zhang ,&nbsp;Haifeng Shi","doi":"10.1016/j.molliq.2024.126415","DOIUrl":"10.1016/j.molliq.2024.126415","url":null,"abstract":"<div><div>This investigation aimed to enhance the efficacy of piezo-photocatalysts for the degradation of tetracycline by introducing an S-scheme heterojunction through the synthesis of CuO/BiVO₄ composites. Various ratios of these composites were precisely prepared through the oil bath precursor method. The optimal ratio, designated as CBVO-0.10, exhibited a notable enhancement, achieving a reaction rate constant (k) of 0.045 min⁻¹. This value represented a 1.4-fold increase compared to monolithic BiVO₄ under combined light and ultrasound irradiation. Charge transfer characterizations provided clarification regarding the S-scheme mechanism in the catalytic process. This piezo-photocatalytic activity enhancement was attributed to the S-scheme and the piezoelectric internal electric field. This work presented an effective strategy for the design of efficient heterojunction piezo-photocatalysts for water pollution degradation, highlighting a promising approach for advancing efficient piezo-photocatalysts, with substantial implications for environmental remediation, particularly in the context of pollutant abatement.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126415"},"PeriodicalIF":5.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Extraction of diclofenac and tetracycline from simulated aqueous wastewater using ionic liquids as carriers by pseudo-emulsion hollow fiber strip dispersion","authors":"Nishit Shah ,&nbsp;Vineet Kumar Rathore ,&nbsp;Himanshu P. Kohli ,&nbsp;Mousumi Chakraborty","doi":"10.1016/j.molliq.2024.126389","DOIUrl":"10.1016/j.molliq.2024.126389","url":null,"abstract":"<div><div>Diclofenac (DCF) and Tetracycline (TC) are used as non-steroidal anti-inflammatory drugs (NSAID) and antibiotics, respectively. Both these drugs, when released into the environment through various routes, cause adverse effects on aquatic life and humans. The traditional approaches employed for the removal of these drugs have various drawbacks and adverse effects on the environment. The present work gives a deeper insight into the potential application of ionic liquids as carriers in the pseudo-emulsion hollow fiber strip dispersion (PEHFSD) technique for removing these compounds from the simulated aqueous solution. The extraction of DCF and TC was performed using different organic carriers, Di-(2-ethylhexyl)phosphoric acid (D2EHPA), Tributyl phosphate (TBP), Trioctyl amine (TOA), and also using ionic liquids, 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide ([EMIM][[TFSI]), 1-Butyl-1-methylpyrrolidinium Bis(trifluoromethanesulfonyl)imide ([BMPy][[TFSI]) and 1-Octyl-3-methylimidazolium Hexafluorophosphate ([OMIM][PF₆]). Comparing the performance of all carriers, it was found that [OMIM][PF₆] showed 100 % extraction of DCF, while for TC, the maximum extraction obtained was 91.85 %. Effective extraction of DCF and TC up to the 4^th cycle indicated the stability of the membrane phase inside the micropore. Membrane phase and pseudo-emulsion are also characterized by FTIR, micrograph images and Turbiscan. A recyclability study of pseudo-emulsion showed that with the increase in the number of cycles for extraction, the stripping phase was gradually saturated by extracting feed (DCF/TC), which led to a drop in extraction efficiency.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126389"},"PeriodicalIF":5.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657575","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Interfacial adsorption of ionic liquids (ILs) on graphitic carbon nitride (g-C3N4) nanosheets: A DFT study","authors":"Mehdi Shakourian-Fard ,&nbsp;Hamid Reza Ghenaatian ,&nbsp;Samaneh Pasban ,&nbsp;Ganesh Kamath","doi":"10.1016/j.molliq.2024.126387","DOIUrl":"10.1016/j.molliq.2024.126387","url":null,"abstract":"<div><div>The adsorption of nine common ionic liquids (ILs) on two well-known structures of graphitic carbon nitride (g-C₃N₄) nanosheets, including Triazine-g-C₃N₄ and Heptazine-g-C₃N₄ has been investigated using density functional theory (DFT) method in gas phase and water solvent. The interactions between the ILs and the nanosheets are characterized by several techniques, such as quantum theory of atoms in molecules (QTAIM) analysis, noncovalent interaction (NCI) plots, and energy decomposition analysis (EDA) method. Interestingly, the obtained results showed that electrostatic interactions have the highest contributions to the interaction energies between the ILs and the surfaces, followed by dispersion interactions and orbital interactions (ΔE_elec &gt; ΔE_disp &gt; ΔE_orb) The most important Van der Waals (vdW) interactions between the ILs and the surfaces include π–π, C<img>H…N, C<img>H…π (C<img>N), and C<img>N…X (X = F, N, O) interactions. On the other hand, the adsorption of ILs is accompanied by charge transfer from the surfaces to the ILs. The calculated adsorption energy (E_ads) showed that the [Bmim][PF₆] IL has the highest adsorption affinity on the Triazine-g-C₃N₄ (−28.28 kcal/mol) and Heptazine-g-C₃N₄ (−26.68 kcal/mol) surfaces. Thermochemistry calculations showed that the E_ads, ΔH_ads, and ΔG_ads values of IL@surface complexes decrease on moving from gas phase to water media. However, our results showed that the adsorption of ILs on the surfaces is still exothermic and proceeds spontaneously. Upon adsorption of ILs, a decrease in the HOMO–LUMO energy gap (E_g) is observed and is accompanied by an increase in the reactivity and electrophilic character of the surfaces. TD-DFT calculations showed that the weak adsorption of ILs leads to small red or blue shifts in the absorption bands of the Triazine-g-C₃N₄ and Heptazine-g-C₃N₄ surfaces. However, no significant changes are observed in the shape of the absorption spectra of the surfaces. Furthermore, the transition density matrix (TDM) heat maps of the IL@surface complexes showed that the electrons and holes are generally concentrated on the Triazine-g-C₃N₄ and Heptazine-g-C₃N₄ surfaces in the IL@surface complexes, signifying that the electronic transitions occur mainly on the surfaces.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126387"},"PeriodicalIF":5.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142593430","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}