Environmental Surfaces and Interfaces最新文献

{"title":"Hydrothermal synthesis of BiFe2O4 heterostructure for photodegradation of dye and biological implications","authors":"Sahana Nagarakere Chandranna ,&nbsp;Dhananjay Purushotham ,&nbsp;Abhilash Mavinakere Ramesh ,&nbsp;Srikantaswamy Shivanna","doi":"10.1016/j.esi.2024.11.002","DOIUrl":"10.1016/j.esi.2024.11.002","url":null,"abstract":"<div><div>The extensive use of dyes in the textile industry can be hazardous to human health. Commonly used organic dyes are dangerous and non-biodegradable, which greatly increases the contamination of industrial effluent. Because of their smaller size, greater surface area, and wider band gap, nano-sized metal oxides have drawn interest in heterogeneous photocatalysis as a solution to this problem. These substances are essential for the deterioration of dyes, especially when exposed to sunlight. Within this framework, the investigation aimed to clarify the photocatalytic effectiveness of nanoscale metal oxides by using hydrothermally synthesised bismuth ferrite (BiFe₂O₄) nanoparticles. The evaluation focused on how the organic dye molecule degraded in the presence of sun radiation. The materials based on BiFe₂O₄, which are recognized for their multi-ferroic characteristics, showed encouraging outcomes for quick photocatalytic degradation. The outcomes showed that organic dyes might be photo degraded under solar light irradiation with remarkable efficiency. Additionally, the BiFe₂O₄ hetrostructure showed promise in the removal of lead (Pb), Iron (Fe), copper (Cu), and chromium (Cr). The spectroscopic characterization techniques that were employed to investigate the physical properties of the synthesised nanoparticles included X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FT-IR), energy-dispersive X-ray spectroscopy (EDX), UV-Vis spectroscopy, photoluminescence (PL), Brunauer-Emmett-Teller (BET) analysis, dynamic light scattering (DLS), and Raman spectroscopy. The characterization analysis confirmed the structure, shape, functional group, and optical properties of NPs. Using antimicrobial assays, the study also investigated the biological activity of the synthesised compounds.</div></div>","PeriodicalId":100486,"journal":{"name":"Environmental Surfaces and Interfaces","volume":"3 ","pages":"Pages 24-32"},"PeriodicalIF":0.0,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721828","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesize and applications of green custard apples leaves biosorbents for adsorptions of sulphates and fluorides from water","authors":"Subhashish Dey,&nbsp;G.T.N. Veerendra,&nbsp;A.V. Phani Manoj,&nbsp;Siva Shanmukha Anjaneya Babu Padavala,&nbsp;A.H.L. Swaroop","doi":"10.1016/j.esi.2024.11.001","DOIUrl":"10.1016/j.esi.2024.11.001","url":null,"abstract":"<div><div>Industrial and domestic waste water release sulphur and fluoride metals into the water, thereby polluting the environment and affecting the humans and animals health. There are various techniques are available for eliminating sulphates and fluorides found in the water. Among these techniques, biosorption is a simple, cost-effective and environmentally friendly approach for removing the sulphates and fluorides from water. Biosorption is a physiochemical process that physically produces in specific biomass, enabling it to passively concentrate and bind sulphates and fluorides to its cellular structure. The custard apple leaf biosorbents are among the most effective biosorbents for the removal of fluorides and sulphates from water. In the experimental work observed that the using of 5.6 g dosage of custard apple leaf biosorbents, successfully removed the sulphates and fluorides from water and a stable condition was reached. The optimal sorption of sulphur and fluoride over custard apple leaves biosorbents was achieved at a basic pH of 4–8, a concentration of 4.3 g, contact time of 60 min, temperature of 25°C, and an agitation speed of 100 rpm. The particles present in custard apple leaves biosorbents have a size of 3.26 µm and crystallite size 3.02 nm. The surface area, pore volume and pore size of 43.68 m²/g, 0.428 cm³/g, and 38.64 Å respectively. The adsorption of sulphates and fluorides on regenerated custard apple leaves biosorbents remained consistent for up to three cycles, but then decreased by 82.36 % in the fourth cycle. The regeneration of custard apple leaf biosorbents was also calibrated, and it was observed that the custard apple leaves do not exhibit any high concentrations of changes in their performances, even after being reused for the removals of sulphates and fluorides from water. The adsorption rate move to equilibrium was due to the accessibility of lower amount of existing opening sites on the custard apple leaves biosorbents surface and also due to the binding forces between the custard apple leaves biosorbents and fluorides and sulphates molecules in the aqueous solution.</div></div>","PeriodicalId":100486,"journal":{"name":"Environmental Surfaces and Interfaces","volume":"3 ","pages":"Pages 1-23"},"PeriodicalIF":0.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142700593","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Developing zirconium xerogel coagulants for deep removal of phosphorous","authors":"Haoming Zhang ,&nbsp;Yonghai Gan ,&nbsp;Wenchang Zhang,&nbsp;Shuangshuang Wei,&nbsp;Shujuan Zhang","doi":"10.1016/j.esi.2024.10.003","DOIUrl":"10.1016/j.esi.2024.10.003","url":null,"abstract":"<div><div>Deep removal of phosphorous (P) from water is a necessary measure to solve the eutrophication problem. Coagulation is both a basic treatment method for P removal and an important pretreatment process for membrane filtration. However, few coagulants can meet the both requirements. Based on the analysis on the hydrolysis behaviors of some earth-abundant metals and the solubility products of their phosphates, a series of zirconium xerogel coagulants (ZXC) was fabricated with a novel approach (the sol-gel method) and was evaluated for the removal of both organic and inorganic P in coagulation and coagulation-ultrafiltration. In terms of P removal and anti-fouling of membrane, the resultant ZXC outperformed polyzirconium chloride (PZC), polyaluminum chloride (PAC), polyferric sulfate (PFS), as well as titanium xerogel coagulant (TXC) in a wide range of pH and dose. The rapid hydrolysis of Zr⁴⁺ and the formation of Zr₃(PO₄)₄ with a rather low solubility product are attributable to the great performance of ZXC in coagulation. This study highlights the potential of ZXC as an effective solution for enhancing the treatment of water and wastewater, particularly in achieving deep P removal and improving membrane fouling resistance, thereby contributing to more sustainable and efficient strategies for addressing eutrophication and pollutant removal.</div></div>","PeriodicalId":100486,"journal":{"name":"Environmental Surfaces and Interfaces","volume":"2 ","pages":"Pages 66-74"},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142663228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Anthraquinone Schiff base and SDS-based visual detection for environmental safety: Targeting triphosgene and Hg2+ with secondary focus on detection of BSA","authors":"Deepak Kumar,&nbsp;Navneet Kaur","doi":"10.1016/j.esi.2024.10.002","DOIUrl":"10.1016/j.esi.2024.10.002","url":null,"abstract":"<div><div>New sensing techniques with exceptional performance, i.e., high sensitivity, high selectivity, and dependability, are needed to meet the growing demand for quick and accurate environmental pollution prevention and monitoring. A novel Schiff base probe synthesized from anthraquinone and 4-(diethylamino)-2-hydroxybenzaldehyde (coded as <strong>AQHB</strong>) was synthesized and subsequently combined with anionic surfactant Sodium dodecyl sulfate (SDS) assemblies to form highly fluorescent <strong>AQHB@SDS</strong> ensemble. The zeta potential of ensemble <strong>AQHB@SDS</strong> is −52.6 mV confirm the encapsulation of <strong>AQHB</strong> (-17.3 mV) in SDS micelles. This formed fluorescent <strong>AQHB@SDS</strong> ensemble further practical applications in detection of toxic triphosgene and Hg²⁺ ions via naked eye color change and fluorescence quenching mechanism. The fluorescence of <em>in-situ</em> formed <strong>AQHB@SDS+Hg</strong>^{<strong>2+</strong>} complex restored by the addition of BSA. The optimized system demonstrates detection limits of 0.60, 0.68, and an impressive 0.028 nM for triphosgene, Hg²⁺, BSA respectively. Control experiments revealed that the -OH and -NH groups in <strong>AQHB</strong> along with anionic surfactant played crucial roles in the sensing mechanism. Moreover, the ensemble <strong>AQHB@SDS</strong> system efficiently detected triphosgene and Hg^{<strong>2+</strong>} in real samples, such as water and soil, highlighting its practical applicability.</div></div>","PeriodicalId":100486,"journal":{"name":"Environmental Surfaces and Interfaces","volume":"2 ","pages":"Pages 57-65"},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142552949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Precision picric acid detection via a fluorenone-amide functionalized fluorescent micellar probe","authors":"Neha,&nbsp;Navneet Kaur","doi":"10.1016/j.esi.2024.10.001","DOIUrl":"10.1016/j.esi.2024.10.001","url":null,"abstract":"<div><div>Detection of picric acid (<strong>PA</strong>) in aqueous solutions is crucial for pollution control, extending beyond national security and military applications. Herein, a binary ensemble <strong>AM@SDS</strong> has been assembled by encapsulating a fluorenone functionalized amide-based probe (<strong>AM</strong>) within the micelles of an anionic surfactant, sodium dodecyl sulphate (SDS) in an aqueous medium. A range of spectroscopic techniques, including high-resolution transmission electron microscopy (HRTEM), dynamic light scattering (DLS), and fluorescence spectroscopy (FL), have been employed to characterize the formation of micelles of <strong>AM@SDS</strong>. A remarkable increase in fluorescence intensity was observed upon interactions of <strong>AM</strong> with the microenvironment of SDS micelles. Conversely, the fluorescence intensity at 358 nm was significantly quenched in the presence of <strong>PA</strong> compared to other nitroaromatic compounds (NACs). The detection limit for <strong>PA</strong> was found to be 368 nM. Furthermore, the binary ensemble <strong>AM@SDS</strong> has demonstrated remarkable efficacy in detecting <strong>PA</strong> in real water samples from diverse sources such as lake, river, and tap water, achieving an exceptional recovery rate of up to 99.9 %.</div></div>","PeriodicalId":100486,"journal":{"name":"Environmental Surfaces and Interfaces","volume":"2 ","pages":"Pages 49-56"},"PeriodicalIF":0.0,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142441055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Na-doped nitride-rich carbon nitride for efficient photocatalytic NO abatement","authors":"Hanyuan Huang ,&nbsp;Jing Wang ,&nbsp;Zhijian Xiao ,&nbsp;Jialin Li ,&nbsp;Mingshan Zhu ,&nbsp;Yang Yun ,&nbsp;Jingling Yang","doi":"10.1016/j.esi.2024.09.002","DOIUrl":"10.1016/j.esi.2024.09.002","url":null,"abstract":"<div><div>Nitride-rich carbon nitride (C₃N₅) is gaining prominence as a substantial catalyst for photocatalytic reaction because of its narrow bandgap, extensive light responsiveness, and photocatalytic stability. To enhance the efficiency of photogenerated carrier separation in C₃N₅, we propose a strategy for Na-doped modification. Photocatalytic NO removal efficiency of C₃N₅/Na achieved 73.9 % under 15 % relative humidity, which is 3.5 times higher than that of C₃N₅. Besides, the NO removal efficiency of C₃N₅/Na maintained above 70 % even after six cycles under different relative humidities. Detailed analytical characterization revealed that Na doping of C₃N₅ not only increased its specific surface area by 5.5-fold but also modulated its energy band structure and molecular structure, leading to improved hole-carrier separation efficiency and enhancing the photocatalytic performance of C₃N₅/Na. ESR and reactive species trapping experiments confirmed that electrons and superoxide are the main reactive species, and modulation of the energy band structure accelerates the reaction. This work explains the effect of Na doping on C₃N₅ and provides a new strategy for designing efficient for photocatalytic treatment of air pollution.</div></div>","PeriodicalId":100486,"journal":{"name":"Environmental Surfaces and Interfaces","volume":"2 ","pages":"Pages 41-48"},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419939","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Incorporating source apportionment and health risk assessment of heavy metals from indoor dust of an industrial area in Dhaka, Bangladesh","authors":"M. Safiur Rahman ,&nbsp;MAM Sarker ,&nbsp;Mehedi Hasan ,&nbsp;Shirin Akhter ,&nbsp;Yeasmin N. Jolly ,&nbsp;Tasrina R. Choudhury ,&nbsp;K.M.A. Hussain ,&nbsp;Sheikh M.M. Rahman ,&nbsp;Ria Islam ,&nbsp;Bilkis A. Begum","doi":"10.1016/j.esi.2024.09.001","DOIUrl":"10.1016/j.esi.2024.09.001","url":null,"abstract":"<div><div>A total of 45 deposited dust samples were collected from the preselected 15 households near an industrial area at Savar, Bangladesh. The concentrations of metals were measured by EDXRF spectroscopy and was found at the following trend: Ca &gt; Fe &gt; K &gt; Ti &gt; Mn &gt; Zr &gt; Sr &gt; Rb &gt; Zn &gt; Cu &gt; Pb &gt; Co. The average concentrations of Cu, Zn, Zr, and Pb were found to be higher than that of the soil background values set by Chinese Environmental Protection Administration (CEPA) and the upper continental crust (UCC), while the average concentrations of K, Ti, Fe, and Rb were found to be higher than that of the background values and lower than that of UCC. Alternately, %RSD for some toxic metals (i.e., Fe, Co, Zn and Pb) in the dust samples were ranged broadly (%RSD: 33.54–86.88 %), which indicates that these trace metals might be present in indoor dust samples due to anthropogenic sources, which is consistent with the ANOVA test. In this study, the contamination levels of metals were assessed based on the enrichment factor (<em>EF</em>), pollution load index (<em>PLI</em>), and geo-accumulation index (<em>I</em>_<em>geo</em>). The two ways ANOVA (<em>F</em>_<em>cal</em> = 3.86 &gt; <em>F</em>_{<em>critic</em>} = 1.78, <em>df</em> = 14) for EF data had revealed the heterogeneity of metal enrichment in the study area, whereas <em>PLI</em> values were close to 1.0 or &gt; 1, which indicated that the indoor dust samples in the study area might be deteriorated of site quality by the studied metals. The analysis of <em>I</em>_<em>geo</em> also revealed that these dust samples are slightly to extremely polluted. Conversely Pearson correlation analysis, principal component analysis, and cluster analysis were employed to identify the possible sources of such heavy metals, which suggested that the anthropogenic sources are the main sources of the examined heavy elements. Subsequently, the human health risk assessment strategies were applied to identify the routes of exposures based on the US EPA health risk models. For non-cancer effect, ingestion of dust particles is the main exposure route to both the children and adults. The total hazard index (<em>HI</em>) values indicate that both children and adults are vulnerable to non-carcinogenic effect, but children are more vulnerable than adults (<em>t</em>_{<em>stat</em>} = 1.97 &gt; <em>t</em>_{<em>critic</em>} = 2.039, <em>p</em> = 0.029) at a 95 % confidence level. Nevertheless, no significant carcinogenic health risk due to the presence of Co was found for both children and adults in the study area. According to sensitivity analysis, the ingestion rate (IR) and the concentration of Co posed the most significant impact (&gt; 79.9 %) on cancer risk estimation.</div></div>","PeriodicalId":100486,"journal":{"name":"Environmental Surfaces and Interfaces","volume":"2 ","pages":"Pages 26-40"},"PeriodicalIF":0.0,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced visible light photocatalytic degradation of styrene by g-C3N4 quantum dots/P25 nanocomposites","authors":"Teng Wang ,&nbsp;Junhui Zhou ,&nbsp;Didi Li ,&nbsp;Zhimin Ao","doi":"10.1016/j.esi.2024.04.001","DOIUrl":"https://doi.org/10.1016/j.esi.2024.04.001","url":null,"abstract":"<div><p>The enhancement of the visible light response of P25 is of significant importance for the photocatalytic degradation of volatile organic compounds (VOCs). Graphitic carbon nitride quantum dots (CNQD) are nano-sized counterparts of g-C₃N₄, exhibiting excellent optical properties. Using a simplified hydrothermal one-step approach, CNQD-loaded P25 (CNQD/P25) was obtained in this work. Under visible light, CNQD/P25 achieved styrene degradation rate of 95 % within 240 minutes, surpassing the 60 % degradation rate of pure P25 under identical conditions. This indicates that the presence of CNQDs greatly enhances the photocatalytic performance of P25 in the visible light region. Further investigations revealed that CNQD/P25 exhibited noticeable enhancement in the ultraviolet-visible absorption spectrum, demonstrating increased visible light absorption. CNQD/P25 demonstrated higher photocurrent response, lower photoresistance, and weaker fluorescence response compared to P25 at similar conditions. Therefore, the presence of CNQDs can enhance visible light absorption of P25, increases the number of photo-generated electrons, optimizes charge separation efficiency, and simultaneously reduces the recombination rate of electrons and holes.</p></div>","PeriodicalId":100486,"journal":{"name":"Environmental Surfaces and Interfaces","volume":"2 ","pages":"Pages 19-25"},"PeriodicalIF":0.0,"publicationDate":"2024-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949864324000122/pdfft?md5=2fb034eee85d65140ac4d7a7aa26dea1&pid=1-s2.0-S2949864324000122-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140555078","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical study of N2 adsorption and dissociation on Ir/Cu loaded Ir(100) catalyst","authors":"Yaxing Zhang ,&nbsp;Chaozheng He ,&nbsp;Chenxu Zhao ,&nbsp;Wei Song","doi":"10.1016/j.esi.2024.02.001","DOIUrl":"https://doi.org/10.1016/j.esi.2024.02.001","url":null,"abstract":"<div><p>Electrocatalytic nitrogen reduction (NRR) is a promising method for NH₃ synthesis. However, the design of catalysts with high activity for N₂ dissociation remains a key challenge. Herein, we have designed several catalysts based on Ir, including pure Ir(100), and Ir(100) with Ir (Cu) atom loaded on it (denoted as Ir(a)@Ir(100) and Cu(a)@Ir(100)), to study the reactivity of N₂ dissociation. The results showed that Ir(a)@Ir(100) and Cu(a)@Ir(100) can effectively activate N<img>N bond with ultralow dissociation barriers of 0.31 eV and 0.61 eV. However, the adsorption strength of N₂ is significantly poor on Ir(a)@Ir(100) (−0.24 eV) compared to that on Cu(a)@Ir(100) (−0.62 eV). This can be interpreted from the electronic properties: The Ir-5<em>d</em> states can hybridize with N-2π* states significantly near the Fermi level, which is absence for Cu-3<em>d</em> states. Therefore, the loaded Cu atom on Cu@Ir(100) can effectively decrease the occupation of N₂ antibonding orbitals (ICOHP = −7.68) compared to the situation on Ir@Ir(100) (ICOHP = −7.35). Therefore, Cu(a)@Ir(100) can be screened as the favorable candidate although a little higher dissociation barrier of N₂ (0.61 eV), compared to the situation on Ir(a)@Ir(100) (0.31 eV). However, a barrier of 0.61 eV can also be easily overcome at room temperature as 0.31 eV on Ir(a)@Ir(100). We firmly believe that this work can not only open a novel way for the design of Ir-based catalysts, but also provide a promising strategy of N₂ dissociation for experimental works.</p></div>","PeriodicalId":100486,"journal":{"name":"Environmental Surfaces and Interfaces","volume":"2 ","pages":"Pages 1-8"},"PeriodicalIF":0.0,"publicationDate":"2024-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949864324000110/pdfft?md5=775b95b4e5b4b5b1413adccc72caec82&pid=1-s2.0-S2949864324000110-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139998894","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Density functional theory study the mechanism of oxygen-functionalized graphene to activate peroxymonosulfate for VOCs removal in aqueous solution","authors":"Chuying Liu ,&nbsp;Jiachun Cao ,&nbsp;Didi Li ,&nbsp;Zhimin Ao","doi":"10.1016/j.esi.2024.02.002","DOIUrl":"https://doi.org/10.1016/j.esi.2024.02.002","url":null,"abstract":"<div><p>Utilization of carbon materials for persulfate activation has revolutionized advanced oxidation processes in effluent treatment. However, its potential volatile organic compounds (VOCs) removal in gas phase remains an intriguing research area. In this research, the peroxymonosulfate (PMS) activated by graphene functionalized with diverse oxygen groups was investigated, and the corresponding performances for VOCs treatment were examined. Furthermore, the feasibility of employing various functionalized graphene/PMS systems for VOCs treatment by simulating a wet scrubber system was explored. Density functional theory (DFT) calculations were served as a useful tool to comprehensively analyze the intricate chemical processes involved: the adsorption and the activation of PMS, as well as the adsorption and degradation of VOCs. The favorable activity of graphene materials incorporating ketone group was showcased in our findings, as evidenced by charge distribution trends, charge transfer during persulfate adsorption, and the lower energy barrier. The mechanism of employing functionalized graphene/PMS systems for effective VOCs treatment was shed light by this research, thereby contributing to the advancement of exhaust gas treatment methods.</p></div>","PeriodicalId":100486,"journal":{"name":"Environmental Surfaces and Interfaces","volume":"2 ","pages":"Pages 9-18"},"PeriodicalIF":0.0,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949864324000109/pdfft?md5=62328df186b94cf267cd553d25a09c69&pid=1-s2.0-S2949864324000109-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140041736","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}