Pub Date : 2025-11-29DOI: 10.1016/j.rechem.2025.102897
B. Middendorf , D. Kosenko , N.B. Singh
Geopolymer concrete (GPC), synthesized from aluminosilicate sources, offers a sustainable alternative to conventional Portland cement due to its significantly lower carbon footprint. Incorporating nanomaterials (NMs), such as nano-silica, nano-alumina, carbon nanotubes, and graphene oxide—has shown remarkable potential in enhancing the mechanical strength, durability, and thermal stability of geopolymer systems. This article presents a systematic critical review of recent advances in nanomaterial-modified GPC, analyzing experimental findings across diverse studies. The review demonstrates that NMs improve the microstructural densification, refine pore structure, accelerate geopolymerization, and enhance resistance to chemical and thermal degradation. Among the studied NMs, nano-silica and graphene oxide exhibit the most consistent improvements in compressive strength and durability, while carbon nanotubes show promise for multifunctional applications but face dispersion challenges. Despite these advances, issues related to cost, large-scale application, and long-term performance remain critical barriers. Overall, this review provides comprehensive insights into the potential, limitations, and future prospects of nanomaterial-enhanced GPC, offering guidance for researchers and industry stakeholders pursuing.
{"title":"Nanomaterials in geopolymer concrete: revolutionizing sustainable cement solutions","authors":"B. Middendorf , D. Kosenko , N.B. Singh","doi":"10.1016/j.rechem.2025.102897","DOIUrl":"10.1016/j.rechem.2025.102897","url":null,"abstract":"<div><div>Geopolymer concrete (GPC), synthesized from aluminosilicate sources, offers a sustainable alternative to conventional Portland cement due to its significantly lower carbon footprint. Incorporating nanomaterials (NMs), such as nano-silica, nano-alumina, carbon nanotubes, and graphene oxide—has shown remarkable potential in enhancing the mechanical strength, durability, and thermal stability of geopolymer systems. This article presents a systematic critical review of recent advances in nanomaterial-modified GPC, analyzing experimental findings across diverse studies. The review demonstrates that NMs improve the microstructural densification, refine pore structure, accelerate geopolymerization, and enhance resistance to chemical and thermal degradation. Among the studied NMs, nano-silica and graphene oxide exhibit the most consistent improvements in compressive strength and durability, while carbon nanotubes show promise for multifunctional applications but face dispersion challenges. Despite these advances, issues related to cost, large-scale application, and long-term performance remain critical barriers. Overall, this review provides comprehensive insights into the potential, limitations, and future prospects of nanomaterial-enhanced GPC, offering guidance for researchers and industry stakeholders pursuing.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102897"},"PeriodicalIF":4.2,"publicationDate":"2025-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692008","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-29DOI: 10.1016/j.rechem.2025.102930
Mohamed Barhoumi , Nabil Zeiri , Mohamed E. El Sayed , Ahmed Samir , Moncef Said
Defect engineering is a powerful approach for tuning the physical properties of two-dimensional materials, enabling control over their electronic, optical, and quantum behavior for applications in nanoelectronics, optoelectronics, and energy devices. While defects in well-known covalent systems such as graphene and transition metal dichalcogenides have been extensively studied, considerably less attention has been devoted to low-symmetry ionic–covalent materials, including polar 2D metal oxyhalides. For these systems, the relationship between atomic-scale defects and electronic structure remains insufficiently understood, despite the potential for unusual responses arising from mixed bonding and structural asymmetry.
In this work, we use density functional theory to systematically investigate Br-site point defects in the AlOBr monolayer, a representative polar oxyhalide. Three classes of defects are examined: vacancies, substitutional doping, and atomic displacements. Our results show that removing a Br atom induces a semiconductor-to-metal transition driven by localized electronic states near the Fermi level. Substitutional doping further demonstrates a strong dependence on atomic size. In the supercell, both smaller atoms (C, Si, Ge) and larger atoms (Ba, Sr, Te) produce metallic behavior even at 50%–100% concentrations. However, when the concentration is reduced using a supercell, Ba uniquely preserves semiconducting behavior, exhibiting a direct band gap of 2.31 eV, whereas all other substituents retain metallic characteristics. Electron Localization Function analysis shows that smaller dopants promote electron delocalization, while larger atoms introduce tensile strain that alters bonding character and charge localization.
Finally, displacement defects created by slight shifts in Br positions maintain the semiconducting state but decrease the band gap from 4.92 to 3.47 eV, demonstrating a more gradual and controllable modulation. These findings highlight that in 2D AlOBr, the type of defect is more critical than defect presence alone, offering new insights for tailoring electronic properties in polar 2D oxyhalides and guiding defect-engineered material design.
{"title":"Atomic-scale control of electronic states in polar 2D oxyhalides via Br-site defects","authors":"Mohamed Barhoumi , Nabil Zeiri , Mohamed E. El Sayed , Ahmed Samir , Moncef Said","doi":"10.1016/j.rechem.2025.102930","DOIUrl":"10.1016/j.rechem.2025.102930","url":null,"abstract":"<div><div>Defect engineering is a powerful approach for tuning the physical properties of two-dimensional materials, enabling control over their electronic, optical, and quantum behavior for applications in nanoelectronics, optoelectronics, and energy devices. While defects in well-known covalent systems such as graphene and transition metal dichalcogenides have been extensively studied, considerably less attention has been devoted to low-symmetry ionic–covalent materials, including polar 2D metal oxyhalides. For these systems, the relationship between atomic-scale defects and electronic structure remains insufficiently understood, despite the potential for unusual responses arising from mixed bonding and structural asymmetry.</div><div>In this work, we use density functional theory to systematically investigate Br-site point defects in the AlOBr monolayer, a representative polar oxyhalide. Three classes of defects are examined: vacancies, substitutional doping, and atomic displacements. Our results show that removing a Br atom induces a semiconductor-to-metal transition driven by localized electronic states near the Fermi level. Substitutional doping further demonstrates a strong dependence on atomic size. In the <span><math><mrow><mn>2</mn><mo>×</mo><mn>2</mn><mo>×</mo><mn>1</mn></mrow></math></span> supercell, both smaller atoms (C, Si, Ge) and larger atoms (Ba, Sr, Te) produce metallic behavior even at 50%–100% concentrations. However, when the concentration is reduced using a <span><math><mrow><mn>3</mn><mo>×</mo><mn>3</mn><mo>×</mo><mn>1</mn></mrow></math></span> supercell, Ba uniquely preserves semiconducting behavior, exhibiting a direct band gap of 2.31 eV, whereas all other substituents retain metallic characteristics. Electron Localization Function analysis shows that smaller dopants promote electron delocalization, while larger atoms introduce tensile strain that alters bonding character and charge localization.</div><div>Finally, displacement defects created by slight shifts in Br positions maintain the semiconducting state but decrease the band gap from 4.92 to 3.47 eV, demonstrating a more gradual and controllable modulation. These findings highlight that in 2D AlOBr, the type of defect is more critical than defect presence alone, offering new insights for tailoring electronic properties in polar 2D oxyhalides and guiding defect-engineered material design.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102930"},"PeriodicalIF":4.2,"publicationDate":"2025-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-29DOI: 10.1016/j.rechem.2025.102934
Arely Cano
Transition-metal cyanides constitute a versatile family of coordination complexes characterized by interesting physical and functional properties. Such features are determined by the ability of that ligand to serve as an electron density bridge between the involved transition metal centers and the diversity of coordination modes for the cyanide ligand (CN¯). In fact, such an ability results in a coupling and overlapping of the involved metals' electron clouds. In that context, X-ray photoelectron spectroscopy (XPS) appears as an excellent tool for probing the interaction of the CN bridge with the bridged metal centers, the electron density on these last ones, their effective valence, the electron density redistribution, and many other features related to the electronic structure of these solids. This review discusses the scope of XPS for probing the electronic structure of the titled family of coordination polymers. Understanding the scope of this spectroscopic technique for studying these materials opens new opportunities to engineer their potential applications.
{"title":"An overview on the electronic structure of transition metal cyanide-based materials from XPS data","authors":"Arely Cano","doi":"10.1016/j.rechem.2025.102934","DOIUrl":"10.1016/j.rechem.2025.102934","url":null,"abstract":"<div><div>Transition-metal cyanides constitute a versatile family of coordination complexes characterized by interesting physical and functional properties. Such features are determined by the ability of that ligand to serve as an electron density bridge between the involved transition metal centers and the diversity of coordination modes for the cyanide ligand (CN¯). In fact, such an ability results in a coupling and overlapping of the involved metals' electron clouds. In that context, X-ray photoelectron spectroscopy (XPS) appears as an excellent tool for probing the interaction of the CN bridge with the bridged metal centers, the electron density on these last ones, their effective valence, the electron density redistribution, and many other features related to the electronic structure of these solids. This review discusses the scope of XPS for probing the electronic structure of the titled family of coordination polymers. Understanding the scope of this spectroscopic technique for studying these materials opens new opportunities to engineer their potential applications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102934"},"PeriodicalIF":4.2,"publicationDate":"2025-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692004","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Biodiesel had been promoted as a renewable compression-ignition fuel, yet limitations in brake thermal efficiency (BTE) and elevated NOx emissions had constrained its widespread deployment. A lack of comparative, load-resolved evidence across multiple metal-oxide additives and the absence of a formal optimization framework had persisted. This study therefore quantified and optimized the effects of TiO₂, Fe₂O₃, CuO, and Al₂O₃ nanoparticles on soybean biodiesel (sustainable) combustion, efficiency, and emissions. A single-cylinder, water-cooled engine at 1500 rpm was used with engine loads of 25–100 % and nanoparticle dosages of 25, 50, and 100 ppm; measurements were repeated, and uncertainties were evaluated. A central composite design within response surface methodology (36 runs) modeled the joint influence of concentration and load on BTE and NOx. The optimized condition (100 ppm, full load) achieved a BTE of 52.94 % with NOx near 63.93 ppm; the response-surface analysis showed improvements of up to 37 % in BTE and reductions of 36–43 % in NOx relative to the low-concentration, low-load corner. At the experimental mid-dose of 50 ppm, additional quantitative outcomes were confirmed: exhaust-gas temperature fell by 1.8–2.4 % depending on oxide, CO dropped most strongly with CuO (12 %), and smoke opacity decreased by 6 % with TiO₂ at full load. Combustion indicators supported these trends: peak cylinder pressure rose to 83.7 bar with TiO₂ (4.9 % above neat biodiesel), the premixed heat-release peak increased to ∼67 J/deg. (17 %), and ignition delay shortened to 5.4 ms (10 % reduction). TiO₂ delivered the strongest NOx suppression through oxygen-storage/redox activity, stabilizing equivalence ratios and limiting temperature hot-spots, while CuO and Al₂O₃ primarily enhanced atomization and mixing, yielding consistent CO and HC co-benefits with small EGT decreases. The study established a load-concentration window at high load and 100 ppm that simultaneously raised efficiency and curtailed NOx, providing a practical dosing map for biodiesel use.
{"title":"Enhancing biodiesel performance: A comparative study of metal oxide nanoparticles on combustion efficiency and emission reduction","authors":"Ratchagaraja Dhairiyasamy , Elangovan Murugesan , Deekshant Varshney , Subhav Singh","doi":"10.1016/j.rechem.2025.102923","DOIUrl":"10.1016/j.rechem.2025.102923","url":null,"abstract":"<div><div>Biodiesel had been promoted as a renewable compression-ignition fuel, yet limitations in brake thermal efficiency (BTE) and elevated NOx emissions had constrained its widespread deployment. A lack of comparative, load-resolved evidence across multiple metal-oxide additives and the absence of a formal optimization framework had persisted. This study therefore quantified and optimized the effects of TiO₂, Fe₂O₃, CuO, and Al₂O₃ nanoparticles on soybean biodiesel (sustainable) combustion, efficiency, and emissions. A single-cylinder, water-cooled engine at 1500 rpm was used with engine loads of 25–100 % and nanoparticle dosages of 25, 50, and 100 ppm; measurements were repeated, and uncertainties were evaluated. A central composite design within response surface methodology (36 runs) modeled the joint influence of concentration and load on BTE and NOx. The optimized condition (100 ppm, full load) achieved a BTE of 52.94 % with NOx near 63.93 ppm; the response-surface analysis showed improvements of up to 37 % in BTE and reductions of 36–43 % in NOx relative to the low-concentration, low-load corner. At the experimental mid-dose of 50 ppm, additional quantitative outcomes were confirmed: exhaust-gas temperature fell by 1.8–2.4 % depending on oxide, CO dropped most strongly with CuO (12 %), and smoke opacity decreased by 6 % with TiO₂ at full load. Combustion indicators supported these trends: peak cylinder pressure rose to 83.7 bar with TiO₂ (4.9 % above neat biodiesel), the premixed heat-release peak increased to ∼67 J/deg. (17 %), and ignition delay shortened to 5.4 ms (10 % reduction). TiO₂ delivered the strongest NOx suppression through oxygen-storage/redox activity, stabilizing equivalence ratios and limiting temperature hot-spots, while CuO and Al₂O₃ primarily enhanced atomization and mixing, yielding consistent CO and HC co-benefits with small EGT decreases. The study established a load-concentration window at high load and 100 ppm that simultaneously raised efficiency and curtailed NOx, providing a practical dosing map for biodiesel use.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102923"},"PeriodicalIF":4.2,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692009","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-28DOI: 10.1016/j.rechem.2025.102928
Gyujin Yoon , Minkyoung Park , Chanwon Park , Minju Cheong , Jiyeon Lee , Jaekeun Lee , Myung Hyun Kang , Sung Myung , Seong Ku Kim
Covalent immobilization is a useful technique for fabricating enzyme-based sensors; however, a well-designed immobilization reaction is necessary to synthesize a high-performance sensing material. In this study, pH-dependency of epoxide ring opening reaction was utilized to induce regioselective reaction between the epoxides on graphene oxide (GO) and amines in the polypeptide chains of horseradish peroxidase (HRP) under mildly basic condition, thus effectively avoiding deformation of the heme group of HRP. The HRP/GO (HRP covalently immobilized on GO) with 3.6 wt% HRP, as a material for electrochemical sensing of hydrogen peroxide (H2O2), exhibited a broad linear range of detection that ranges between 32.6 μM and 12 mM, which is suitable for detecting oxidative stresses caused by various health conditions (e.g. diabetes, Parkinson's, etc.) from blood and urine. 3.6 wt% HRP/GO also showed an outstanding response time of 2.52 s due to low interfacial resistance (between HRP and GO) and diffusion impedance achieved as the result of uniform and intact immobilization of HRP on GO. Real-time detection with high precision and linearity, and excellent selectivity for H2O2 detection was also demonstrated.
{"title":"Covalently and regioselectively immobilized horseradish peroxidase on graphene oxide as a hydrogen peroxide sensing electrode with a broad single linear detection range and fast response","authors":"Gyujin Yoon , Minkyoung Park , Chanwon Park , Minju Cheong , Jiyeon Lee , Jaekeun Lee , Myung Hyun Kang , Sung Myung , Seong Ku Kim","doi":"10.1016/j.rechem.2025.102928","DOIUrl":"10.1016/j.rechem.2025.102928","url":null,"abstract":"<div><div>Covalent immobilization is a useful technique for fabricating enzyme-based sensors; however, a well-designed immobilization reaction is necessary to synthesize a high-performance sensing material. In this study, pH-dependency of epoxide ring opening reaction was utilized to induce regioselective reaction between the epoxides on graphene oxide (GO) and amines in the polypeptide chains of horseradish peroxidase (HRP) under mildly basic condition, thus effectively avoiding deformation of the heme group of HRP. The HRP/GO (HRP covalently immobilized on GO) with 3.6 wt% HRP, as a material for electrochemical sensing of hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>), exhibited a broad linear range of detection that ranges between 32.6 μM and 12 mM, which is suitable for detecting oxidative stresses caused by various health conditions (e.g. diabetes, Parkinson's, etc.) from blood and urine. 3.6 wt% HRP/GO also showed an outstanding response time of 2.52 s due to low interfacial resistance (between HRP and GO) and diffusion impedance achieved as the result of uniform and intact immobilization of HRP on GO. Real-time detection with high precision and linearity, and excellent selectivity for H<sub>2</sub>O<sub>2</sub> detection was also demonstrated.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102928"},"PeriodicalIF":4.2,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-28DOI: 10.1016/j.rechem.2025.102926
Yousef Moradi , Mohammad Bagher Teimouri , Anna Kozakiewicz-Piekarz , Rahman Bikas
A facile and efficient one-pot synthesis of novel pyridine-embedded amidodiester, triamide and diamidoacid conjugates from the reaction of pyridinecarboxaldehydes with Meldrum's acid and isocyanides in the presence of alcohols or amines is described. To explore the mechanism for this pseudo five-component reaction, three possible reaction pathways represented below by red (first route), green (second route), and purple (third) have been suggested and investigated in detail using density functional theory (DFT) in a solvent medium. For the mechanistic investigation, a reaction involving 3-pyridinecarboxaldehyde, Meldrum's acid, tert-butyl isocyanides, and methanol was selected. The red (first route) and green (second route) pathways are initiated by the nucleophilic attack of methanol, while the purple (third) pathway begins with the elimination of acetone. The results indicate that the third reaction pathway (purple) is the most energetically favorable, and the amidoester product (P1) was calculated as the most stable in agreement with the experimental yield. This study provides the first computational insight into the reaction mechanism of this pseudo-five-component system.
{"title":"Experimental and DFT analysis of the reaction between isocyanides and Meldrum's acid with pyridinecarboxaldehydes in the presence of alcohols or amines","authors":"Yousef Moradi , Mohammad Bagher Teimouri , Anna Kozakiewicz-Piekarz , Rahman Bikas","doi":"10.1016/j.rechem.2025.102926","DOIUrl":"10.1016/j.rechem.2025.102926","url":null,"abstract":"<div><div>A facile and efficient one-pot synthesis of novel pyridine-embedded amidodiester, triamide and diamidoacid conjugates from the reaction of pyridinecarboxaldehydes with <em>Meldrum</em>'s acid and isocyanides in the presence of alcohols or amines is described. To explore the mechanism for this pseudo five-component reaction, three possible reaction pathways represented below by red (first route), green (second route), and purple (third) have been suggested and investigated in detail using density functional theory (DFT) in a solvent medium. For the mechanistic investigation, a reaction involving 3-pyridinecarboxaldehyde, <em>Meldrum</em>'s acid, <em>tert</em>-butyl isocyanides, and methanol was selected. The red (first route) and green (second route) pathways are initiated by the nucleophilic attack of methanol, while the purple (third) pathway begins with the elimination of acetone. The results indicate that the third reaction pathway (purple) is the most energetically favorable, and the amidoester product (P1) was calculated as the most stable in agreement with the experimental yield. This study provides the first computational insight into the reaction mechanism of this pseudo-five-component system.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102926"},"PeriodicalIF":4.2,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692152","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-28DOI: 10.1016/j.rechem.2025.102927
M.S. Sunitha , V. Vijayakumar , K. Parthasarathy , S. Sarveswari
An indazole derivative, VS, was synthesized from benzo[d]thiazol-2-amine and 1H-indazole-3-carboxylic acid and was found to detect the cyanide (CN−) ion selectively. The sensor characteristics of VS were studied using UV-absorption studies in a DMSO medium. The probe VS was discovered to display a colorimetric response, from colourless to yellow colour when it reacts with the CN− ion. 1H NMR studies were utilized to ascertain the recognition mechanism, which revealed the CN− ion-assisted deprotonation of two-N-H protons of VS. The developed probe VS was found to be sensitive towards CN− ion with a detection limit of 8.9 × 10−6 M, and B–H plot revealed a binding constant of 9.3 × 10−7 M. The CN− ion observed to bind with the probe VS in a 1:2 stoichiometry was confirmed by using Job's plot, and the treatment with trifluoroacetic acid makes probe VS recyclable, and also discovered that VS is capable of sensing the CN− ion in cashew fruit and drinking water samples. The probe VS was demonstrated as a colorimetric test kit using cotton swabs.
以苯并[d]噻唑-2-胺和1h -吲唑-3-羧酸为原料合成了吲唑衍生物VS，并对氰化物（CN−）离子有选择性检测。利用DMSO介质的紫外吸收研究了VS的传感器特性。发现探针VS显示一个比色响应，当它与CN -离子反应时，从无色到黄色。利用1 h NMR研究确定被识别机制,这揭示了CN−ion-assisted two-N-H质子的去质子化与发达探头与被发现敏感对CN−离子检测极限为8.9×10−6 M和b - h图显示绑定常数为9.3×10−7 M . CN−离子观察以1:2结合调查与化学计量学证实了使用工作的阴谋,并与三氟乙酸治疗使探头与可回收的,还发现VS能够感应腰果和饮用水样品中的CN−离子。该探针VS被证明是一种使用棉签的比色检测试剂盒。
{"title":"Synthesis of a highly selective indazole-based chemosensor for detecting the lethal CN− and its real-time applications in water samples","authors":"M.S. Sunitha , V. Vijayakumar , K. Parthasarathy , S. Sarveswari","doi":"10.1016/j.rechem.2025.102927","DOIUrl":"10.1016/j.rechem.2025.102927","url":null,"abstract":"<div><div>An indazole derivative, VS, was synthesized from benzo[<em>d</em>]thiazol-2-amine and 1<em>H</em>-indazole-3-carboxylic acid and was found to detect the cyanide (CN<sup>−</sup>) ion selectively. The sensor characteristics of VS were studied using UV-absorption studies in a DMSO medium. The probe <strong>VS</strong> was discovered to display a colorimetric response, from colourless to yellow colour when it reacts with the CN<sup>−</sup> ion. <sup>1</sup>H NMR studies were utilized to ascertain the recognition mechanism, which revealed the CN<sup>−</sup> ion-assisted deprotonation of two-N-H protons of VS. The developed probe <strong>VS</strong> was found to be sensitive towards CN<sup>−</sup> ion with a detection limit of 8.9 × 10<sup>−6</sup> M, and B–H plot revealed a binding constant of 9.3 × 10<sup>−7</sup> M. The CN<sup>−</sup> ion observed to bind with the probe <strong>VS</strong> in a 1:2 stoichiometry was confirmed by using Job's plot, and the treatment with trifluoroacetic acid makes probe <strong>VS</strong> recyclable, and also discovered that <strong>VS</strong> is capable of sensing the CN<sup>−</sup> ion in cashew fruit and drinking water samples. The probe <strong>VS</strong> was demonstrated as a colorimetric test kit using cotton swabs.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102927"},"PeriodicalIF":4.2,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692089","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-27DOI: 10.1016/j.rechem.2025.102919
Zhina Sheikhaghaei , Ali Shayanfar
Crystal engineering is a novel approach to modify the physicochemical characteristics of an Active Pharmaceutical Ingredient (API) molecule while preserving its structural integrity. Crystal engineering is a technique toward modifying various pharmaceutically related properties of APIs, especially solubility and bioavailability. In this investigation, both strategies were applied to ketoconazole (KTZ), a synthetic imidazole antifungal drug, which is practically insoluble, with saccharin (SAC) in a 1:1 M ratio. A new crystalline form of KTZ with SAC was prepared through the solvent evaporation method. In addition, the spray-dry method was used to prepare the co-amorphous form. The prepared samples were characterized by differential scanning calorimetry, powder X-ray diffraction and Fourier transform infrared spectroscopy. The kinetic solubility of them was determined in phosphate buffer solution (0.1 M) (pH =6.8 at 37 °C). Powder analysis confirmed the formation of new solid crystalline forms and co-amorphous forms via solvent evaporation and spray-drying methods, respectively. The solubility of both synthesized multi-component forms showed a significant increase compared to crystalline KTZ. Findings from this study indicate that the preparation of multi-component crystalline forms of KTZ using SAC markedly improves its solubility.
{"title":"Crystal engineering to improve the physicochemical properties of ketoconazole in the presence of saccharin","authors":"Zhina Sheikhaghaei , Ali Shayanfar","doi":"10.1016/j.rechem.2025.102919","DOIUrl":"10.1016/j.rechem.2025.102919","url":null,"abstract":"<div><div>Crystal engineering is a novel approach to modify the physicochemical characteristics of an Active Pharmaceutical Ingredient (API) molecule while preserving its structural integrity. Crystal engineering is a technique toward modifying various pharmaceutically related properties of APIs, especially solubility and bioavailability. In this investigation, both strategies were applied to ketoconazole (KTZ), a synthetic imidazole antifungal drug, which is practically insoluble, with saccharin (SAC) in a 1:1 M ratio. A new crystalline form of KTZ with SAC was prepared through the solvent evaporation method. In addition, the spray-dry method was used to prepare the co-amorphous form. The prepared samples were characterized by differential scanning calorimetry, powder X-ray diffraction and Fourier transform infrared spectroscopy. The kinetic solubility of them was determined in phosphate buffer solution (0.1 M) (pH =6.8 at 37 °C). Powder analysis confirmed the formation of new solid crystalline forms and co-amorphous forms via solvent evaporation and spray-drying methods, respectively. The solubility of both synthesized multi-component forms showed a significant increase compared to crystalline KTZ. Findings from this study indicate that the preparation of multi-component crystalline forms of KTZ using SAC markedly improves its solubility.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102919"},"PeriodicalIF":4.2,"publicationDate":"2025-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692010","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-27DOI: 10.1016/j.rechem.2025.102912
Daniel Reyes-Ponce de Leon , Paulina Arellanes-Lozada , Cristina Cuautli , Janette Arriola-Morales , Natalya V. Likhanova , Octavio Olivares-Xometl
The ionic liquid (IL) 1-ethyl-2,3-dimethyl-1H-imidazol-3-ium iodide [DEIM+]I− was evaluated as corrosion inhibitor (CI) of API 5L X52 carbon steel in a corrosive medium consisting of 1 M H2SO4 at 25 °C. The potentiodynamic polarization (PDP) curves confirmed that the current density (icorr) values dropped in the presence of inhibitor due to the blockage of active sites by the adsorption of CI molecules. Likewise, the results obtained by electrochemical impedance spectroscopy (EIS) evidenced that the presence of [DEIM+]I− affected the phenomena of electric charge transfer in the metal-CI interface, which depended on the CI concentration. Theoretical calculations supported the proposed adsorption mechanism, indicating that the adsorption of [DEIM+]I− occurred through the cation aromatic ring and I− ion, promoting the formation of covalent bonds on the steel surface, notwithstanding, the IE was inversely proportional to NRe (Reynolds number) because τRDE (shear stress) reduced the adsorption and orientation of the CI molecules in the metal-solution interface. The SEM surface analysis revealed that [DEIM+]I− reduced significantly the surface damage caused by the corrosive medium. The high-resolution spectra produced by XPS of C 1 s and N 1 s confirmed the adsorption of DEIM+ and I 3d of the anion I−. Finally, the maximal IE values were 90 and 77 % at 150 ppm of CI in stationary and turbulent flow regimes, severally.
{"title":"Iodide-based ionic liquid as corrosion inhibitor of API 5L X52 steel in H2SO4 solution at different flow regimes","authors":"Daniel Reyes-Ponce de Leon , Paulina Arellanes-Lozada , Cristina Cuautli , Janette Arriola-Morales , Natalya V. Likhanova , Octavio Olivares-Xometl","doi":"10.1016/j.rechem.2025.102912","DOIUrl":"10.1016/j.rechem.2025.102912","url":null,"abstract":"<div><div>The ionic liquid (IL) 1-ethyl-2,3-dimethyl-1H-imidazol-3-ium iodide [DEIM<sup>+</sup>]I<sup>−</sup> was evaluated as corrosion inhibitor (CI) of API 5L X52 carbon steel in a corrosive medium consisting of 1 M H<sub>2</sub>SO<sub>4</sub> at 25 °C. The potentiodynamic polarization (PDP) curves confirmed that the current density (<em>i</em><sub><em>corr</em></sub>) values dropped in the presence of inhibitor due to the blockage of active sites by the adsorption of CI molecules. Likewise, the results obtained by electrochemical impedance spectroscopy (EIS) evidenced that the presence of [DEIM<sup>+</sup>]I<sup>−</sup> affected the phenomena of electric charge transfer in the metal-CI interface, which depended on the CI concentration. Theoretical calculations supported the proposed adsorption mechanism, indicating that the adsorption of [DEIM<sup>+</sup>]I<sup>−</sup> occurred through the cation aromatic ring and I<sup>−</sup> ion, promoting the formation of covalent bonds on the steel surface, notwithstanding, the <em>IE</em> was inversely proportional to <em>N</em><sub><em>Re</em></sub> (Reynolds number) because <em>τ</em><sub><em>RDE</em></sub> (shear stress) reduced the adsorption and orientation of the CI molecules in the metal-solution interface. The SEM surface analysis revealed that [DEIM<sup>+</sup>]I<sup>−</sup> reduced significantly the surface damage caused by the corrosive medium. The high-resolution spectra produced by XPS of C 1 s and N 1 s confirmed the adsorption of DEIM<sup>+</sup> and I 3d of the anion I<sup>−</sup>. Finally, the maximal <em>IE</em> values were 90 and 77 % at 150 ppm of CI in stationary and turbulent flow regimes, severally.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102912"},"PeriodicalIF":4.2,"publicationDate":"2025-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692003","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-27DOI: 10.1016/j.rechem.2025.102908
Nariman Maleki, Zahra Shakarami
The rapid rise in industrial activity has intensified heavy metal contamination of freshwater, with Pb2+, Hg2+, and Cd2+ being among the most toxic and persistent pollutants. In this study, cerium-doped zinc oxide (Ce-doped ZnO) nanoparticles were synthesized via a simple precipitation route, structurally characterized by XRD, FE-SEM/EDX, BET, and DLS, and evaluated for their simultaneous adsorption of Pb2+, Hg2+, and Cd2+ ions from aqueous media. XRD results confirmed the formation of hexagonal wurtzite ZnO with crystallite size decreasing from 36.1 nm for pure ZnO to 32.3 nm and 31.9 nm for 2 % and 4 % Ce-doped samples, respectively. BET analysis revealed a significant surface area enhancement (33.6 m2/g for 4 % Ce–ZnO), which contributed to improved adsorption performance. Batch adsorption experiments demonstrated that 4 % Ce–ZnO achieved maximum removal efficiencies of 94 % (Pb2+), 87 % (Hg2+), and 95 % (Cd2+) under optimized conditions (pH 6.5, 0.025 g adsorbent, 30 mg/L metal ion concentration, and 220 min contact time). Kinetic modeling revealed that the Elovich model best described the adsorption process (R2 > 0.93), suggesting chemisorption as the dominant mechanism, while Langmuir isotherm fitting indicated monolayer adsorption with maximum capacities (qmax) of 20.94, 17.54, and 19.98 mg/g for Pb2+, Hg2+, and Cd2+, respectively. Thermodynamic analysis confirmed the spontaneous (ΔG < 0) and exothermic (ΔH < 0) nature of adsorption, with a slight shift toward non-spontaneity for Hg and Cd at higher temperatures. Regeneration studies showed that Ce-doped ZnO retained >80 % efficiency after seven reuse cycles, highlighting its operational stability. Overall, Ce-doped ZnO nanoparticles represent an inexpensive, scalable, and reusable adsorbent with strong potential for industrial wastewater treatment and sustainable heavy metal remediation.
{"title":"Thermodynamic and kinetic study of heavy metal removal from aqueous solution using cerium-doped zinc oxide nanoparticles","authors":"Nariman Maleki, Zahra Shakarami","doi":"10.1016/j.rechem.2025.102908","DOIUrl":"10.1016/j.rechem.2025.102908","url":null,"abstract":"<div><div>The rapid rise in industrial activity has intensified heavy metal contamination of freshwater, with Pb<sup>2+</sup>, Hg<sup>2+</sup>, and Cd<sup>2+</sup> being among the most toxic and persistent pollutants. In this study, cerium-doped zinc oxide (Ce-doped ZnO) nanoparticles were synthesized via a simple precipitation route, structurally characterized by XRD, FE-SEM/EDX, BET, and DLS, and evaluated for their simultaneous adsorption of Pb<sup>2+</sup>, Hg<sup>2+</sup>, and Cd<sup>2+</sup> ions from aqueous media. XRD results confirmed the formation of hexagonal wurtzite ZnO with crystallite size decreasing from 36.1 nm for pure ZnO to 32.3 nm and 31.9 nm for 2 % and 4 % Ce-doped samples, respectively. BET analysis revealed a significant surface area enhancement (33.6 m<sup>2</sup>/g for 4 % Ce–ZnO), which contributed to improved adsorption performance. Batch adsorption experiments demonstrated that 4 % Ce–ZnO achieved maximum removal efficiencies of 94 % (Pb<sup>2+</sup>), 87 % (Hg<sup>2+</sup>), and 95 % (Cd<sup>2+</sup>) under optimized conditions (pH 6.5, 0.025 g adsorbent, 30 mg/L metal ion concentration, and 220 min contact time). Kinetic modeling revealed that the Elovich model best described the adsorption process (R<sup>2</sup> > 0.93), suggesting chemisorption as the dominant mechanism, while Langmuir isotherm fitting indicated monolayer adsorption with maximum capacities (q<sub>max</sub>) of 20.94, 17.54, and 19.98 mg/g for Pb<sup>2+</sup>, Hg<sup>2+</sup>, and Cd<sup>2+</sup>, respectively. Thermodynamic analysis confirmed the spontaneous (ΔG < 0) and exothermic (ΔH < 0) nature of adsorption, with a slight shift toward non-spontaneity for Hg and Cd at higher temperatures. Regeneration studies showed that Ce-doped ZnO retained >80 % efficiency after seven reuse cycles, highlighting its operational stability. Overall, Ce-doped ZnO nanoparticles represent an inexpensive, scalable, and reusable adsorbent with strong potential for industrial wastewater treatment and sustainable heavy metal remediation.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102908"},"PeriodicalIF":4.2,"publicationDate":"2025-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692006","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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