Yuqin Wang, Lizi He, Ning Han, Lishuang Li, Meiyang Wang
{"title":"A high-performance nitrogen-rich ZIF8-derived (textrm{Fe}-textrm{Co}-textrm{NC}) electrocatalyst for the oxygen reduction reaction","authors":"Yuqin Wang, Lizi He, Ning Han, Lishuang Li, Meiyang Wang","doi":"10.1007/s11243-024-00629-z","DOIUrl":"10.1007/s11243-024-00629-z","url":null,"abstract":"<div><p>It is of great practical significance to explore and prepare cheap, high-performance, and stable catalysts for oxygen reduction reaction (ORR), but it is still in progress at present. Herein, a straightforward evaporation–pyrolysis strategy is designed for the preparation of 3D porous electrocatalysts (denoted as <span>(textrm{Fe}-textrm{Co}-textrm{NC})</span>, which represented carbonization products at °C) made of carbon nanoparticles combined with metallic Fe-Co-doped N-enriched bridged carbon nanotube by carbonization of a pristine ZIF8 as highly efficient and durable ORR electrocatalysts. The obtained Fe–Co–NC structure possesses 3D open porous texture, abundant active sites, desired nitrogen bonding type, and high specific surface area, providing them with excellent ORR activity. The optimal performing <span>(textrm{Fe}-textrm{Co}-textrm{NC})</span> catalyst presents an outstanding ORR performance in terms of a high onset potential (<span>(textrm{E}_{text{ onset } })</span>) of 0.96 V (vs. RHE) and half-wave potential (<span>(textrm{E}_{1 / 2})</span>) of 0.86 V (vs. RHE), respectively, possible to rival those of the commercially available <span>(textrm{Pt} / textrm{C})</span> in an alkaline electrolyte solution. Besides, the <span>(textrm{Fe}-textrm{Co}-textrm{NC})</span> catalyst manifests better stability than those of commercially available <span>(textrm{Pt} / textrm{C})</span>, which is of importance for the optimization and characterization of novel electrocatalysts originated from non-precious metals.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"50 3","pages":"379 - 388"},"PeriodicalIF":1.6,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949544","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Versatility of various tungsten oxide nanostructures towards fostering electrochromic state of the art: a review","authors":"Jyothi Gupta, V. K. Gupta","doi":"10.1007/s11243-024-00628-0","DOIUrl":"10.1007/s11243-024-00628-0","url":null,"abstract":"<div><p>Electrochromism is the process of changing a material’s optical glaze from coloured to bleached and vice versa by applying a reversible voltage. It is worth noting that across all transition metal oxides, tungsten oxide (WO<sub>3</sub>) has acquired a prime focus owing to its versatile electrochromic properties. High coloration efficiency, high diffusion coefficient (<i>D</i>), high cyclic stability, high optical modulation, and fast switching time are few properties which makes WO<sub>3</sub>, a versatile electrochromic material. Over the years, many scientists and researchers have been encouraged to extravagant their work on WO<sub>3</sub>, to realise its hidden electrochromic persona. Various nanostructured forms of WO<sub>3</sub> have been studied till now. Every form of WO<sub>3</sub> film defines a different electrochromic capability. In this review we try to portray versatility of various nanostructured forms of WO<sub>3</sub> such as nanowires, nanorods, nanotrees, nanoflowers, nanoflakes, and nanoporous films towards acquiring electrochromic state of the art.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"50 3","pages":"345 - 377"},"PeriodicalIF":1.6,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949412","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Khedidja Chehhat, Abd Elmadjid Chehhat, Rania Kara, Anfel Yacoub, Faiza Salhi, Abla Mecif, Abd Elouahab Noua
{"title":"Study of effect of high annealing temperature on the photocatalytic activity of ZnO thin films prepared by dip-coating method","authors":"Khedidja Chehhat, Abd Elmadjid Chehhat, Rania Kara, Anfel Yacoub, Faiza Salhi, Abla Mecif, Abd Elouahab Noua","doi":"10.1007/s11243-024-00627-1","DOIUrl":"10.1007/s11243-024-00627-1","url":null,"abstract":"<div><p>In this work, we discuss the effect of annealing temperature on the structural, morphological optical and photocatalytic properties of zinc oxide (ZnO) thin films prepared by using dip-coating technique on porous ceramic substrates at different annealing temperatures of 400 °C, 500 °C, 600 °C, and 700 °C for 2 h. The photocatalytic activity of the prepared ZnO photocatalysts was examined by evaluating the degradation of Orange II (OII) as a model of dyes under light irradiation. ZnO photocatalysts were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), and UV–visible absorption spectroscopy. SEM analysis revealed that the annealing temperatures greatly affected the grain size and the topography of ZnO surfaces. XRD results showed that all samples have a polycrystalline nature with a hexagonal wurtzite structure. The experimental data demonstrated that the average crystallite size of the prepared ZnO thin films varied from 15 to 24 nm with the increase of the annealing temperatures from 400 °C to 700 °C. The UV–Vis data indicated an enhancement in the absorbance of ZnO thin films across the ultraviolet range with increased annealing temperatures. The photodegradation rate increased to 94.7% by increasing the annealing temperatures.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"50 3","pages":"335 - 343"},"PeriodicalIF":1.6,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949612","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
B. R. Malini, G. K. Prashanth, P. A. Prashanth, H. S. Lalithamba, Srilatha Rao, N. P. Bhagya
{"title":"Multifunctional Ag/CuO nanocomposites: synthesis, antimycobacterial efficacy, and cytotoxicity against colon cancer cells","authors":"B. R. Malini, G. K. Prashanth, P. A. Prashanth, H. S. Lalithamba, Srilatha Rao, N. P. Bhagya","doi":"10.1007/s11243-024-00623-5","DOIUrl":"10.1007/s11243-024-00623-5","url":null,"abstract":"<div><p>Nanotechnology plays a crucial role in advancing medical research, particularly in developing effective therapeutic agents. However, challenges such as nanoparticle agglomeration and limited functionalization persist in optimizing their biological applications. This study addresses these issues by synthesizing copper oxide nanoparticles (CuO NPs) using a combustion method with aqueous <i>Acacia nilotica</i> gum as biofuel, and creating silver-doped CuO nanocomposites (Ag/CuO NCs) with varying silver compositions. Notably, silver doping significantly enhanced crystallinity and reduced agglomeration, resulting in average crystallite sizes ranging from 10 to 25 nm. Characterization techniques, including X-ray diffraction, scanning electron microscopy with energy dispersive spectroscopy, transmission electron microscopy, and ultraviolet–visible spectroscopy. Both CuO and Ag/CuO NCs exhibited strong antimycobacterial properties. Antioxidant activity was assessed through DPPH testing, demonstrating improved IC50 values as silver concentration increased (e.g., 2.40 mg/mL for Ag/CuO with 9 mol %Ag). Further, cytotoxicity tests using the HT-29 human colon cancer cell line revealed an IC50 of 4.932 µg/mL for Ag/CuO (9 mol %Ag), with anticancer activity evaluated across concentrations of 0.75–40 µg/mL. Importantly, toxicological evaluations indicated compatibility of both CuO NPs and Ag/CuO NCs with human red blood cells, underscoring their potential for biomedical applications. This work presents a novel approach to enhancing the functionalization of metal oxide nanoparticles, paving the way for future therapeutic advancements.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"50 3","pages":"283 - 299"},"PeriodicalIF":1.6,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949611","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Meilian Gao, Zhongping Ren, Chun Ouyang, Pingping Gao, Ting Lei, Tao Zhou
{"title":"Low-crystallinity FeP nanosheets as efficient electrocatalyst for hydrogen evolution","authors":"Meilian Gao, Zhongping Ren, Chun Ouyang, Pingping Gao, Ting Lei, Tao Zhou","doi":"10.1007/s11243-024-00619-1","DOIUrl":"10.1007/s11243-024-00619-1","url":null,"abstract":"<div><p>Low-crystallinity and ultrathin iron phosphide nanosheets loading on carbon paper (FeP sheets/CP) were synthesized by hydrothermal and solid–gas phosphating method, acting as an efficient self-supporting electrode for hydrogen evolution reaction (HER). Compared with FeP cubes/CP and FeP rods/CP composites, FeP sheets/CP composites exhibit higher specific surface area due to its lamellar structure favoring the exposure of active sites. Meanwhile, the FeP sheet exhibits low crystallinity due to the addition of surfactant and low-boiling-point ethanol solvent. Electrochemical measurements showed that FeP sheets/CP composites showed great electrocatalytic activity against HER, with overpotentials of only 73 and 156 mV at current density of 10 mA cm<sup>−2</sup> in 0.5 M H<sub>2</sub>SO<sub>4</sub> and 1.0 M KOH, respectively.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"50 2","pages":"227 - 240"},"PeriodicalIF":1.6,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143840254","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Two polymolybdate-based hybrid compounds constructed from monodentate imidazolated naphthalene ligand with capacitive performance","authors":"Ya−shuang Zhu, Xin−yu Zhao, Wei Zhang, Xiang Wang","doi":"10.1007/s11243-024-00625-3","DOIUrl":"10.1007/s11243-024-00625-3","url":null,"abstract":"<div><p>The development of polyoxometalate-based hybrid compounds offered a hopeful opportunity to develop capacitor electrode materials. Herein, two new polyoxometalate-based hybrid compounds, [Cu(4 − INCN)<sub>2</sub>(ε − Mo<sub>8</sub>O<sub>26</sub>)<sub>0.5</sub>] (<b>1</b>) and [Zn(H<sub>2</sub>O)(4 − INCN)<sub>3</sub>(β − Mo<sub>8</sub>O<sub>26</sub>)<sub>0.5</sub>], were synthesized under hydrothermal condition by using 4 − imidazol − 1 − yl − naphthalene − 1 − carbonitrile (4 − INCN) as N-donor ligand. The [ε − Mo<sub>8</sub>O<sub>26</sub>]<sup>4−</sup> and [β − Mo<sub>8</sub>O<sub>26</sub>]<sup>4−</sup> anions were involved in the structures of two compounds, respectively. Compound <b>1</b> displayed a two-dimensional layer structure, where the [ε − Mo<sub>8</sub>O<sub>26</sub>]<sup>4−</sup> anions were gathered by Cu (II) ions to produce a two-dimensional structure with the 4 − INCN as monodentate organic ligands hanged on the both sides. In the structure of compound <b>2</b>, the aggregation of [β − Mo<sub>8</sub>O<sub>26</sub>]<sup>4−</sup> and Zn (II) ions resulted in a one-dimensional chain, which was decorated by the 4-INCN ligands through coordination with Zn (II) ions. Two compounds as electrode materials provided specific capacitances of 1092 F g<sup>–1</sup> for <b>1</b> and 731 F g<sup>–1</sup> for <b>2</b> at the current densities of 1 A g<sup>–1</sup>, and showed excellent capacitance retention rates after 1000 cycles. These findings provided a possible approach in the preparation of POM-based hybrid compounds employed as capacitor electrode materials.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"50 3","pages":"313 - 322"},"PeriodicalIF":1.6,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949547","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Hasna Abdullah Alali, K. Omri, Sajid Ali Ansari, K. Alamer, O. Saber, H. Mahfoz Kotb, Z. Alhashem, Shrouq H. Aleithan
{"title":"Fabrication and impact on photocatalytic activity of Cu-doped ZnO/SnO2 nanostructures with for enhancing the electrochemical performance","authors":"Hasna Abdullah Alali, K. Omri, Sajid Ali Ansari, K. Alamer, O. Saber, H. Mahfoz Kotb, Z. Alhashem, Shrouq H. Aleithan","doi":"10.1007/s11243-024-00626-2","DOIUrl":"10.1007/s11243-024-00626-2","url":null,"abstract":"<div><p>This study employed the ball milling process to successfully craft nanostructures of Cu-doped ZnO/SnO<sub>2</sub> (<i>ZOSn/Cu</i>), which were thoroughly characterized through various methods. The X-ray diffraction (<i>XRD</i>) analysis revealed the presence of the Zn<sub>2</sub>SnO<sub>4</sub> cubic spinel phase in the nanostructure samples, along with diffraction peaks corresponding to ZnO or SnO<sub>2</sub> phases. Notably, the photocatalytic degradation performance of the structured catalysts was greatly improved compared to undoped ZOSn/Cu nanostructures, achieving MB elimination rates of 60% and 80% after 120 min of irradiation, with an overall degradation of approximately 90%. The ZOSn/Cu electrode, designed for energy storage, demonstrated superior performance, boasting a specific capacitance of 380.0 Fg<sup>−1</sup>, outperforming the pure ZOSn/Cu electrode. Its trimetallic composition of zinc, copper, and tin contributed to enhanced electrochemical properties. This electrode demonstrated excellent cyclic stability, maintaining around 90% of its capacity, along with key characteristics like corrosion resistance, high conductivity, and a wealth of active sites. These properties make it highly promising for advanced energy storage applications.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"50 3","pages":"323 - 333"},"PeriodicalIF":1.6,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Study of Fe2+ removal from laterite nickel-ore leaching pregnant solutions: optimization and kinetics","authors":"Flaviana Yohanala Prista Tyassena, Widya Almaidah Kusumah, Syafirna Aisyah Cantika, Alya Rifaya Fauzia, Fitri Junianti, Syardah Ugra Al Adawiyah, Gyan Prameswara","doi":"10.1007/s11243-024-00624-4","DOIUrl":"10.1007/s11243-024-00624-4","url":null,"abstract":"<div><p>This research offers substantial insights into improving the hydrometallurgical processing of nickel ores, with a particular emphasis on minimizing impurities to meet the demands of modern industries, such as electric vehicle battery manufacturing. The study focuses on optimizing iron (Fe) removal from nickel laterite ore pregnant leach solution (PLS) using Response Surface Methodology (RSM), examining key variables including agitation speed, precipitation temperature, and precipitation duration. Employing a two-stage precipitation process with calcium carbonate (CaCO₃), this research concentrates specifically on second-stage Fe removal. This stage aimed to maximize Fe<sup>2</sup>⁺ removal efficiency while minimizing losses of valuable metals. Experimental results indicated an optimal Fe removal efficiency of 10.93% during the second stage and achieved under conditions of 450 rpm agitation, 90 min of precipitation, and a temperature of 90 °C, yielding a total Fe removal rate of 98.74%. Kinetic analysis across first-, second-, and third-order models suggests that the third-order model exhibits the highest <i>R</i><sup>2</sup>; however, similar <i>R</i><sup>2</sup> values across models prevented conclusive determination of the reaction order. The activation energy (Ea) derived from this study is 12.99 kJ/mol, indicating energy-efficient Fe precipitation. Characterization of the precipitate via X-ray fluorescence (XRF) and X-ray diffraction (XRD) confirmed hematite (Fe₂O₃) and goethite (FeOOH) as primary Fe compounds, along with calcium sulfate (CaSO₄), which may hydrate to form gypsum. These findings provide valuable insights into optimizing Fe removal in nickel laterite ore processing, demonstrating high Fe removal efficiency under controlled operational parameters.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"50 3","pages":"301 - 311"},"PeriodicalIF":1.6,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Sandeepta Saha, Niladri Biswas, Manas Chowdhury, Kamal Kumar Ghosh, Corrado Rizzoli, Nayim Sepay, Sharmila Chakraborty, Mukut Chakraborty, Chirantan Roy Choudhury
{"title":"Self-assembled heterometallic Cu(II)–Na(I) coordination polymer with salen-type Schiff base ligand: structural analysis, antimicrobial, DFT and molecular docking study","authors":"Sandeepta Saha, Niladri Biswas, Manas Chowdhury, Kamal Kumar Ghosh, Corrado Rizzoli, Nayim Sepay, Sharmila Chakraborty, Mukut Chakraborty, Chirantan Roy Choudhury","doi":"10.1007/s11243-024-00621-7","DOIUrl":"10.1007/s11243-024-00621-7","url":null,"abstract":"<div><p>In this work, one new heterometallic Cu(II)/Na(I) 3D coordination polymer [CuNa(H<i>hpmet</i>)(H<sub>2</sub>O)(OH)]<sub>n</sub> (<b>1</b>) has been synthesized by using the Schiff base ligand namely, 2-[(<i>E</i>)-(2-hydroxyphenyl)methyleneamino]terephthalic acid [H<sub>3</sub><i>hpmet</i>], Cu(NO<sub>3</sub>)<sub>2</sub>.6H<sub>2</sub>O and NaOH. Complex <b>1</b> was characterized by elemental analysis, FT-IR, UV–Vis, NMR spectroscopic measurements along with and single-crystal X-ray diffraction study. The single-crystal X-ray diffraction (XRD) analysis reveals that in complex <b>1</b>, the copper (II) adopts a distorted square pyramidal geometry with the addition index parameter (<i>τ</i>) value 0.018 whereas Na(I) center possess tetrahedral geometry. Here, DFT study was carried out to give insight in HOMO–LUMO energy gap, MEP surface and topology analysis whereas Hirshfeld surface (HS) study further points toward packing interactions. In addition, complex <b>1</b> was investigated for its antibacterial efficacy toward Gram-positive and Gram-negative strains. Molecular docking assessed antibacterial potency of the complex <b>1</b> toward protein molecules.</p><h3>Graphical Abstract</h3><p>One new heterometallic Cu(II)/Na(I) 3D coordination polymer [CuNa(H<i>hpmet</i>)(H<sub>2</sub>O)(OH)]<sub>n</sub> (<b>1</b>) has been synthesized and characterized. Complex <b>1</b> was characterized by elemental analysis, FT-IR, UV–Vis spectroscopic measurements and single-crystal X-ray diffraction study. The X-ray diffraction (XRD) analysis reveals that in complex <b>1</b>, the copper (II) and Na(I) centers adopt a distorted square pyramidal and tetrahedral coordination geometry, respectively. The existence of vibrational structural distortion and intermolecular non-covalent interactions in complex <b>1</b> is well explained on the basis of Hirshfeld surface (HS) analysis. The high chemical reactivity of complex <b>1</b> was due to its very small HOMO–LUMO energy gap calculated by using density functional theory.</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"50 3","pages":"253 - 268"},"PeriodicalIF":1.6,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Ponceau S dye decolorization during the Fe(II)/UV/Chlorine and Cu(II)/UV/Chlorine processes: experimental and theoretical study","authors":"Baylassane Chatib, Yasmine Laftani, Redouan Hammal, Abdelghani Boussaoud, Mohsine Hachkar","doi":"10.1007/s11243-024-00618-2","DOIUrl":"10.1007/s11243-024-00618-2","url":null,"abstract":"<div><p>Researchers are increasingly studying and practicing advanced oxidation processes (AOPs) for micropollutant abatement in drinking water treatment and potable water reuse. This study conducted the comparison of the UV/chlorine, Fe (II)/UV/Chlorine, and Cu (II)/UV/Chlorine processes for the degradation of Ponceau S azo dye aqueous solution. The experimental study shows an enhancement in the degradation rate of PS dye in which complete degradation was obtained at 10 min reaction time when Fe<sup>2+</sup> and Cu<sup>2+</sup> were added to the solution. This improvement is due to catalyzing HOCl by ferrous and copper ions.</p><p>Using the density functional theory (DFT) with the hybrid method B3LYP by 6–311 + G(d,p) basis set, all theoretical calculations and optimum geometric parameters have been computed. We are able to identify Ponceau's electronic and energetic actions thanks to this investigation. Natural population analysis (NPA) and the Mulliken population method have both been researched. The parr function has been used to study the molecule's <span>({P}_{k}^{-})</span> and <span>({P}_{k}^{+})</span> local reactivity. To visualize the charge transfer between the lone pairs and localized bonds, natural bond orbital (NBO) analysis is performed. DFT is also used to examine molecular electrostatic potential (MEP) and to describe orbital hybridization. The study's findings suggest that both processes are viable for dye removal in water treatment, though further optimization of operating conditions, such as pH and metal ion concentration, could further improve performance.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"50 2","pages":"219 - 226"},"PeriodicalIF":1.6,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143840530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}