Chemistry of Inorganic Materials最新文献

{"title":"Green synthesis of ZIF-67 composite embedded with magnetic nanoparticles and ZnO decoration for efficient catalytic reduction of rhodamine B and methylene blue","authors":"Adnan Shahzaib ,&nbsp;Shaily ,&nbsp;Iftkhar Ahmad ,&nbsp;Saad M. Alshehri ,&nbsp;Tansir Ahamad ,&nbsp;Nahid Nishat","doi":"10.1016/j.cinorg.2024.100037","DOIUrl":"https://doi.org/10.1016/j.cinorg.2024.100037","url":null,"abstract":"<div><p>This work focused on the green synthesis of the composite material Fe₃O₄/ZIF-67@ZnO utilizing magnetic and ZnO nanoparticles aided by lime extract. The composite was characterized through FTIR, XRD, FESEM, EDX, and TGA techniques. FTIR confirmed the presence of characteristic functional groups. XRD revealed the crystalline nature of the composite. FESEM images revealed spherical aggregation and a rough surface morphology. EDX analysis confirmed the uniform distribution of different elements, indicating successful incorporation. The TGA results showed that the thermal stability of the composite was enhanced owing to the nanoparticles. The composite was applied as a catalyst for reducing the organic dyes Rhodamine B (RhB) and Methylene Blue (MB). The effects of varying dosages and dye concentrations were systematically studied. It exhibited significant catalytic efficiency, reducing 88.2 ​% of RhB (11 ​min) and 87.3 ​% of MB (9 ​min). The reduction followed pseudo-first-order kinetics and synthesized composite could be reused for at least five cycles. These findings demonstrate the promising catalytic properties of the Fe₃O₄/ZIF-67@ZnO composite, especially for environmental remediation applications.</p></div>","PeriodicalId":100233,"journal":{"name":"Chemistry of Inorganic Materials","volume":"2 ","pages":"Article 100037"},"PeriodicalIF":0.0,"publicationDate":"2024-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949746924000053/pdfft?md5=3bbc27fa7892f643620c46c766614d6b&pid=1-s2.0-S2949746924000053-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139504321","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":"Single-Step Hydrogenolysis of Furfuryl Alcohol to 1,2-Pentanediol by CoWO4 Catalyst","authors":"Siti Hartinah Qurbayni ,&nbsp;Husni Wahyu Wijaya ,&nbsp;Ubed Sonai Fahruddin Arrozi ,&nbsp;Yessi Permana","doi":"10.1016/j.cinorg.2024.100036","DOIUrl":"10.1016/j.cinorg.2024.100036","url":null,"abstract":"<div><p>Furfuryl alcohol (FOL) is a biomass derivative used in polymer and fine chemical industries. Hydrogenation of FOL was reported to give tetrahydrofurfuryl alcohol (THFA), while its hydrogenolysis gave 1,2-pentanediol (1,2-PeD) and 1,5-pentanediol (1,5-PeD) in pressurized hydrogen by platinum group metals (e.g., Ru, Pd, and Pt). Herein, cobalt tungstate (CoWO₄) catalyzed selective hydrogenation or hydrogenolysis of FOL to give THFA or 1,2-PeD in the absence of pressurized hydrogen. Crystalline CoWO₄ was synthesized hydrothermally at a relatively lower temperature (&lt;160 ​°C) and shorter time (&lt;10 ​h) compared to reported procedures (180–200 ​°C, 15–24 ​h). Lower hydrothermal temperature (&lt;150 ​°C) yields low-crystalline CoWO₄. Catalytic differences of CoWO₄ in crystalline and low-crystalline phases were observed in hydrogenolysis of FOL in alcohols. We found that 1,2-PeD of 67% was selectively achieved in 2-propanol at 160 ​°C for 7 ​h by low-crystalline CoWO₄ (5 ​mol%), while the same reaction in ethanol gave 54% THFA. The reaction was proposed to be a pseudo first-order towards FOL with the experimental energy barrier of 107 ​kJ/mol and turnover frequency (TOF) up to 3.6 ​h⁻¹.</p></div>","PeriodicalId":100233,"journal":{"name":"Chemistry of Inorganic Materials","volume":"2 ","pages":"Article 100036"},"PeriodicalIF":0.0,"publicationDate":"2024-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949746924000041/pdfft?md5=030bc5a5fdb630a40390d96abb2d106c&pid=1-s2.0-S2949746924000041-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139457209","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":"A review on functionalization and potential application spectrum of magnetic nanoparticles (MNPs) based systems","authors":"Sunny Sharma ,&nbsp;Harsha Sharma ,&nbsp;Renu Sharma","doi":"10.1016/j.cinorg.2024.100035","DOIUrl":"10.1016/j.cinorg.2024.100035","url":null,"abstract":"<div><p>Magnetic nanoparticles (MNPs) owing to its broad application spectrum are gaining popularity in recent years. The current review article offers a one-stop-reference for young scientists as it encompasses the literature reports on method of synthesis and functionalization of MNPs based systems and their potential applications spectrum in diverse fields. This review summarizes in details about different methods reported in literature for the synthesis of MNPs, need of functionalization of MNPs, immobilization of active species onto the surface of functionalized MNPs and their applications in carrying out biologically important organic transformation. Applications of MNPs are not only restricted to the field of catalysis but also showed potential applications in different sectors. Over the last few decades, there has been increasing global concern over public health issues due to contamination of water bodies with harmful dyes and toxic metals. Monitoring and subsequent removal of these harmful dyes and toxic metals from the contaminated water is one of the major environmental remediation interests today. In this context, MNPs based absorbents have shown exuberant potential to remove deleterious pollutants from water bodies owing to their high removal efficiency, low cost, faster kinetics, easy accessibility and design flexibility. Besides, MNPs have also proved their potential in the field of enzyme and pharmaceutical industries. MNPs being the major class of nanoscale materials are revolutionizing the current clinical diagnostic and therapeutic techniques and are currently employed as next generation drug carriers. Furthermore, Magnetic NP-Based Biosensors was also employed for detection of the presence of SARS-CoV-2, a ribonucleic acid (RNA) virus responsible for nearly 6.1 million deaths occurred due to COVID-19 pandemic. MNPs based system also showed their potential in fuel industry as it is used in the production of biodiesel which emerges as a promising alternative to fossil fuel derived energy sources because it is eco-friendly, clean and biodegradable in nature. In short, we have provided in-depth details about the MNPs, their synthesis, functionalization and their applications in diverse fields.</p></div>","PeriodicalId":100233,"journal":{"name":"Chemistry of Inorganic Materials","volume":"2 ","pages":"Article 100035"},"PeriodicalIF":0.0,"publicationDate":"2024-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S294974692400003X/pdfft?md5=83309b19494bcf4fc5390e62607b7bb2&pid=1-s2.0-S294974692400003X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139457150","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":"Thickness dependent numerical investigations of lead free perovskite/CIGS bilayer solar cell using SCAPS-1D","authors":"Muhitul Islam ,&nbsp;Tanvir Ahmed ,&nbsp;Siraj Ud Daula Shamim ,&nbsp;Afiya Akter Piya ,&nbsp;Arindam Basak","doi":"10.1016/j.cinorg.2024.100034","DOIUrl":"10.1016/j.cinorg.2024.100034","url":null,"abstract":"<div><p>Due to the toxicity and the complex fabrication process lead-based perovskite solar cells are difficult to fabricate commercially though the power conversion efficiency has reached 25.2 ​%. In the current scenario, lead free perovskite solar cell devices are gaining interest among the researchers and the bilayer structure is showing significant improvement in the efficiency. In this work, with the help of SCAPS 1D, a lead free single-layer perovskite (CH₃NH₃SnBr₃) solar cell and a bilayer structure (CH₃NH₃SnBr₃/CIGS) have been investigated to compare the photovoltaic performance by using PCBM ([6,6]-phenyl-C61-butyric acid methyl ester) and SnTe as an electron transport layer (ETL) and hole transport layer (HTL) respectively. Different device parameters i.e. thickness, defect density, doping concentration and series-shunt resistance of the device was optimized to obtain the best performance. In the case of a single absorber layer, power conversion efficiency (PCE), open circuit voltage (<span><math><mrow><msub><mi>V</mi><mtext>oc</mtext></msub><mo>)</mo></mrow></math></span>, fill factor (FF) and the short circuit current density <span><math><mrow><mo>(</mo><msub><mi>J</mi><mtext>sc</mtext></msub><mo>)</mo></mrow></math></span> were achieved 20.58 ​%, 0.931 ​V, 64.95 ​% and 34.03 <span><math><mrow><msup><mrow><mtext>mA</mtext><mo>.</mo><mtext>cm</mtext></mrow><mrow><mo>−</mo><mn>2</mn></mrow></msup></mrow></math></span> respectively. However, it is observed that bilayer structure (FTO/PCBM/CH₃NH₃SnBr₃/CIGS/ZnTe/SnTe/Au) obtains 22.68 ​% of PCE, 0.916 ​V of <span><math><mrow><msub><mi>V</mi><mtext>oc</mtext></msub></mrow></math></span>, 71.46 ​% of FF and 34.66 <span><math><mrow><msup><mrow><mtext>mA</mtext><mo>.</mo><mtext>cm</mtext></mrow><mrow><mo>−</mo><mn>2</mn></mrow></msup></mrow></math></span> of <span><math><mrow><msub><mi>J</mi><mtext>sc</mtext></msub></mrow></math></span>. This study suggests that a proper bilayer structure is beneficial to improve the device performance in terms of J_sc and FF by increasing the carrier generation and reducing the back surface field recombination.</p></div>","PeriodicalId":100233,"journal":{"name":"Chemistry of Inorganic Materials","volume":"2 ","pages":"Article 100034"},"PeriodicalIF":0.0,"publicationDate":"2024-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949746924000028/pdfft?md5=5993ba80f79370a7eb0150d063bd51f4&pid=1-s2.0-S2949746924000028-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139394549","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":"Enhancing charge carrier extraction and energy band alignment in perovskite solar cells using interfacial passivation with polar organic molecules","authors":"Ni Zhang ,&nbsp;Can Wang ,&nbsp;Tinghao Li ,&nbsp;Yuheng Li ,&nbsp;Xuteng Yu ,&nbsp;Lusheng Liang ,&nbsp;Hongli Bao ,&nbsp;Peng Gao","doi":"10.1016/j.cinorg.2023.100031","DOIUrl":"https://doi.org/10.1016/j.cinorg.2023.100031","url":null,"abstract":"<div><p>The wide utilization of perovskite material as an absorber layer in solar cells necessitates favorable alignment with the perovskite's conduction band, governed by FTO/TiO₂ (SnO₂). Instead of an ideal electric-selective contact, further improvement of the hole-selective contact is crucial to enhance hole extraction and minimize carrier recombination at the interface between perovskite and spiro-OMeTAD. In this study, we employed series of polar organic molecules [2,4-dimethyl-6,8-bis(4-(methylthio)phenyl)pyrrolo [1,2-<em>a</em>]pyrimidine-7-carbonitrile (PCNS), 2,4-dimethyl-6,8-diphenylpyrrolo [1,2-<em>a</em>]pyrimidine-7-carbonitrile (PCN), and 2,4-dimethyl-6-8-(pyren-1-yl)pyrrolo [1,2-<em>a</em>]pyrimidine-7-carbonitrole (PCNP)] with cyano groups as the interfacial passivate layer to facilitate energy band matching between the perovskite and the hole transport layer as confirmed by the energy band bending at the perovskite surface. Consequently, we achieved effective charge carrier extraction and suitable bandgap alignment. A detailed comparative analysis of the photophysical and electrical properties among the three molecules elucidated the origin of higher open circuit voltage (1.18 ​V) and improved fill factor (83.15 %) in the solar cell device based on PCN molecule (24.22 %).</p></div>","PeriodicalId":100233,"journal":{"name":"Chemistry of Inorganic Materials","volume":"2 ","pages":"Article 100031"},"PeriodicalIF":0.0,"publicationDate":"2023-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949746923000319/pdfft?md5=7872398f8b6a7a25f4c24d6f52a2b69c&pid=1-s2.0-S2949746923000319-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139090149","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":"Structural properties and electrochemical performances of mesoporous carbon towards enhanced lithium-ion storage","authors":"N.R. Srinivasan ,&nbsp;Shaymaa Al-Rubaye ,&nbsp;Chandrasekar M Subramaniyam","doi":"10.1016/j.cinorg.2023.100032","DOIUrl":"https://doi.org/10.1016/j.cinorg.2023.100032","url":null,"abstract":"<div><p>This study analyzes the structural characteristics of mesoporous carbon (CMK-3) and how they affect the specific capacity of Li-ion batteries (LIBs). To achieve this, CMK-3 is synthesized with and without the addition of oxalic acid as a catalyst to polymerize furfuryl alcohol (carbon precursor) in the template-assisted synthesis process using mesoporous silica. CMK-3 (without oxalic acid) and CMK-3_O (with oxalic acid) exhibit rod-like particles with cylindrical pores, showing high specific surface area (SSA) of 998 and 1067 ​m² ​g⁻¹ and oxygen-to-carbon ratios of 0.23 and 0.43, respectively. At 178 ​mA ​g⁻¹, the electrodes demonstrate specific capacities of 993 ​mA ​h ​g⁻¹ (CMK-3) and 520 ​mA ​h ​g⁻¹ (CMK-3_O). According to the cyclic voltammetry technique, the non-diffusion-controlled process (approximately 55 ​%) significantly contributes to the total charge storage in CMK-3. Although electrodes (CMK-3 and CMK-3_O) have similar SSA, this study highlights the significance of the disordered and defective structure in achieving a higher specific capacity from the same material without any changes in morphology, particle size, or synthesis route. Consequently, this work emphasizes the necessity of considering the structural properties of porous carbon electrodes when developing high-performance batteries for electric vehicles, where specific capacity and cyclic stability are crucial.</p></div>","PeriodicalId":100233,"journal":{"name":"Chemistry of Inorganic Materials","volume":"2 ","pages":"Article 100032"},"PeriodicalIF":0.0,"publicationDate":"2023-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949746923000320/pdfft?md5=5a9a54b5c129e08b2ec024ef0105c538&pid=1-s2.0-S2949746923000320-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139090148","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":"Physical-chemical study of the interactions of aluminum(III) ion with fine decomposed peat of Arroio Silva, Santa Catarina, Brazil","authors":"Bruna P. Szpoganicz ,&nbsp;Luiz Fernando Probst ,&nbsp;Thiago Guimarães Costa ,&nbsp;Lino Meurer ,&nbsp;Bruno Szpoganicz","doi":"10.1016/j.cinorg.2023.100028","DOIUrl":"10.1016/j.cinorg.2023.100028","url":null,"abstract":"<div><p>The interactions of the fine decomposed peat (FDP) of Arroio Silva, SC, Brazil, with the Al(III) ion were studied. The infrared (IR) spectrum confirmed the presence of the characteristic functional groups of peat. Kinetic studies revealed that, with a high correlation coefficient, the pseudo-second-order model shows a good agreement between the experimental and calculated q_e values. This indicates that in the adsorption of Al(III) ion the determining step is a chemical adsorption, involving chelation. The process is described by the Langmuir adsorption model, which is limited to the formation of a monolayer of metallic ions. According to this model, the maximum adsorption capacities at pH 1.0, 2.5 and 4.0 were, respectively, 5.42, 5.89 and 6.09 ​mg of aluminum per gram of peat. The suggested adsorption mechanism involves the complexation of the Al(III) ion with the oxygenated groups present in the peat. The electron microscopy analysis showed a rough and porous surface and the determination of the point of zero charge (PZC) indicates that the interactions of the Al(III) ion with the peat are much stronger than simple electrostatic interactions. The molar amounts of the most important functional groups present and the equilibrium constants of Al(III) ion interactions with these groups were calculated and the distribution curves were obtained. At pH values up to pH ​= ​4.4, the Al(III) ion is preferably coordinated with the phthalic group. At higher pH values several interactions occur, for instance, between: a monohydroxide and the phthalic group, Al(OH)(Pht); a dihydroxide, a phthalic and a catechol group, which predominates at pH values of 4.5 to 8.2, [Al(OH)₂(Pht)(Cat)]^3-; and a monohydroxide bisphtalic, [Al(OH)(Pht)₂]^2-, a dihydroxide, a catechol and a salicylate group, [Al(OH)₂(Cat)(Sal)]^3-, which competes with the aluminate ion, Al(OH)₄^- . The linear relationship of Stern-Volmer suppression of the fluorescence of the aromatic groups present in the peat with the Al(III) ion confirms the equilibrium results.</p></div>","PeriodicalId":100233,"journal":{"name":"Chemistry of Inorganic Materials","volume":"2 ","pages":"Article 100028"},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949746923000289/pdfft?md5=1e5d8bf1a483734db335cee26e58dbdf&pid=1-s2.0-S2949746923000289-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139016167","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":"Defect mitigation using multi-dentate ligand in FASnI3 perovskite films","authors":"Muhammed P.U. Haris ,&nbsp;Samrana Kazim ,&nbsp;Shahzada Ahmad","doi":"10.1016/j.cinorg.2023.100029","DOIUrl":"10.1016/j.cinorg.2023.100029","url":null,"abstract":"<div><div>Tin-based perovskite shows a more rational band gap, along with lower exciton-binding energy, and is noted to be suitable for solar cell fabrication. One of the open questions is their lower environmental stability due to poor crystallinity and surface inhomogeneity. We probed the impact of sulfur-containing multi-functional additives in FASnI₃ thin films, which interacts intensely with the Sn-based perovskites, and in turn, regulate the crystallization process to allow the preferential crystal growth along (h00) planes at the microscale. The single sulfur-containing ammonium cation (Isothio-Br) based perovskites showed improved crystallinity and microstructure as compared to the double sulfur-containing Disulfo-Cl molecule.</div></div>","PeriodicalId":100233,"journal":{"name":"Chemistry of Inorganic Materials","volume":"1 ","pages":"Article 100029"},"PeriodicalIF":0.0,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138617137","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":"Mixed ligand Ni(II) complexes containing 2-chloroquinoline-3-carboxaldehyde-4(N)-substituted thiosemicarbazones and 2,2′-bipyridine: Synthesis, spectral characterization and in-vitro cytotoxicity","authors":"B. Justeena Rose ,&nbsp;S. Dharani ,&nbsp;P. Kalaivani ,&nbsp;R. Prabhakaran","doi":"10.1016/j.cinorg.2023.100027","DOIUrl":"10.1016/j.cinorg.2023.100027","url":null,"abstract":"<div><div>Ni(II) complexes (<strong>NiL1</strong>-<strong>NiL4</strong>) of 2-chloroquinoline-3-carboxaldehyde-4(<em>N</em>)-substituted thiosemicarbazones and 2,2′-bipyridine ligands were prepared and characterized by various spectroscopic techniques such as Fourier Transform Infrared (FT-IR), Ultraviolet–visible (UV–vis), ¹H NMR and mass spectroscopy. The binding of the ligands to the nickel ion was through their azomethine nitrogen and thiolate sulfur atoms. The redox properties of the complexes were analyzed by cyclic voltammetry. The binding affinity of the complexes with CT-DNA (Calf Thymus DNA) and BSA (Bovine Serum Albumin) was studied using absorption and emission methods. The complex <strong>NiL3</strong> exhibited better binding activity with high binding constant value with both DNA and BSA. Antiproliferative ability of the Ni(II) complexes (<strong>NiL1</strong>-<strong>NiL4</strong>) was explored against human cervical cancer cells HeLa and human normal embryonic kidney cells HEK. The morphological changes induced by the Ni(II) complexes on HeLa cells were analyzed by AO-EB and DAPI staining assays. The results obtained from the cytotoxicity studies showed the better cytotoxicity of the complex <strong>NiL3</strong> towards inhibiting the growth of HeLa cells, whereas non toxic nature of the complexes was proved with HEK cells.</div></div>","PeriodicalId":100233,"journal":{"name":"Chemistry of Inorganic Materials","volume":"1 ","pages":"Article 100027"},"PeriodicalIF":0.0,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138608745","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":"A DFT study on removal of Mn and V from wastewater using chitosan/graphene oxide composite as adsorbent","authors":"Shafiq urRehman ,&nbsp;Ayesha Sajjad ,&nbsp;Shamsa Bibi ,&nbsp;Hira Tabassum ,&nbsp;Saba Jamil ,&nbsp;Shanza Rauf Khan ,&nbsp;Nadia Munawar ,&nbsp;Asim Mansha ,&nbsp;Sadia Asim ,&nbsp;Hong-Xing Zhang","doi":"10.1016/j.cinorg.2023.100030","DOIUrl":"10.1016/j.cinorg.2023.100030","url":null,"abstract":"<div><div>Metals tend to accumulate in the environment, leading to carcinogenic effects. Chitosan (Cs) has gathered significant research interest for its exceptional metal-binding properties and cost-effectiveness in heavy metal removal. To enhance chitosan adsorption capacity, it has been combined with graphene oxide, forming a chitosan-graphene oxide composite through hydrogen bonding. Various biopolymers have interacted with these metals, effectively removing them from wastewater via adsorption processes. In this study, the Cs/GO composite has been utilized for extracting metals from aquatic environments. The Cs/GO-M interaction and complex stability have been analyzed using ground-level DFT at the B3LYP/LANL2DZ level of theory. The study has demonstrated the selectivity of both Mn and V towards the composite, successfully extracting them from wastewater. Analyses of band gap energy, adsorption energy, electrophilicity, and reactivity indices have revealed that vanadium exhibited higher adsorption affinity towards Cs/GO than Manganese. Furthermore, in interactions with metals Mn and V have reduced the band gap to 0.1986 ​eV and 0.1940 ​eV, respectively. The Cs/GO composite has displayed substantial stability in aqueous media, suggesting its potential as a promising adsorbent for effluent and toxic metal removal.</div></div>","PeriodicalId":100233,"journal":{"name":"Chemistry of Inorganic Materials","volume":"1 ","pages":"Article 100030"},"PeriodicalIF":0.0,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138986056","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}