RSC Advances最新文献

{"title":"Efficient separation of Mg2+/Li+ using reduced GO membranes modified by positively charged arginine†","authors":"Junbo Wang, Jie Jiang, Jing Wang, Shouyuan Hu, Jiahao Hu, Yalong Li, Zhiyu Tao, Chengju Wu, Pei Li and Liang Chen","doi":"10.1039/D5RA00580A","DOIUrl":"https://doi.org/10.1039/D5RA00580A","url":null,"abstract":"<p >Nanofiltration has emerged as an effective technique for the selective separation of mono- and divalent ions, such as Mg<small>²⁺</small>/Li<small>⁺</small> mixtures, and plays a crucial role in lithium extraction from salt lakes. In this study, a graphene oxide (GO) membrane with positively charged channels was prepared by crosslinking arginine (Arg) onto GO nanosheets, followed by vacuum filtration to form the membrane, and then thermal reduction (Arg-rGO). The Arg-rGO membrane exhibits high performance in the ion separation of a typical brine with a Mg<small>²⁺</small>/Li<small>⁺</small> mass ratio of 20. The separation factor (<em>S</em><small>_Li/Mg</small>) reached up to 45.6—two times the highest separation factor reported—while maintaining an advanced water permeance of 21.3 L m<small>⁻²</small> h<small>⁻¹</small> bar<small>⁻¹</small>. Furthermore, the Mg<small>²⁺</small>/Li<small>⁺</small> mass ratio was reduced from 20 to 0.2 after two-stage crossflow filtration with high flux under high pressure. The observed separation performance can be attributed to the synergistic effect of electrostatic repulsion and size-exclusion. These findings confirmed efficient separation of Mg<small>²⁺</small>/Li<small>⁺</small> using GO membranes, demonstrating potential for practical application in lithium extraction from salt lakes.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 16","pages":" 12528-12537"},"PeriodicalIF":3.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra00580a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856405","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Carbon dot-mediated synthesis of NaYF4:Yb3+,Er3+@carbon dot composites with enhanced upconversion luminescence for temperature sensing†","authors":"Linlin Zou, Ting Yu, Haoyang Sheng, Yeqing Chen and Qingguang Zeng","doi":"10.1039/D5RA00874C","DOIUrl":"https://doi.org/10.1039/D5RA00874C","url":null,"abstract":"<p >Upconversion (UC) nanocrystals and carbon dots (CDs) have emerged as significant subjects of research interest across various fields, including biomedicine, fluorescence sensing, and anti-counterfeiting. This study presents a novel method for preparing NaYF<small>₄</small>:Yb<small>³⁺</small>,Er<small>³⁺</small>@CDs composites through the cubic-to-hexagonal phase transformation of NaYF<small>₄</small> mediated by CDs. The formation of these composites was successfully confirmed through morphological and structural analyses. Notably, the composites were found to enhance UC emission and prolong luminescence lifetime, with these effects being dependent on the quantity of CDs used. The experimental results indicate that the enhanced UC emission in the composites is primarily due to the interception of quenching centers, such as hydroxyl (OH<small>⁻</small>) groups. Furthermore, these composites with improved UC emission have the potential to serve as highly sensitive optical thermometers based on the fluorescence intensity ratio technique, with optimal green emissions at 298 K and a maximum relative sensitivity of 1.08 K<small>⁻¹</small>. This work paves the way for advancements in UC luminescence and establishes a foundation for the design and fabrication of high-efficiency UC materials with potential applications in optical temperature sensing.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 16","pages":" 12797-12807"},"PeriodicalIF":3.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra00874c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861023","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation of ruthenium electrode materials and their application to the bactericidal properties of acidic electrolyzed oxidizing water†","authors":"Yanxue Li, Wei Zong, Hao Zhang and Dawei Lou","doi":"10.1039/D5RA01122A","DOIUrl":"https://doi.org/10.1039/D5RA01122A","url":null,"abstract":"<p >The anode chlorine evolution electrode materials used for producing acidic electrolyzed oxidizing water (AEOW) typically requires platinum, iridium, ruthenium, and other expensive and non-renewable precious metals. This not only results in high production costs but also hinders the development of the industry. To reduce the economic cost of the electrode and obtain better chlorine evolution anode materials, the effects of ruthenium electrode materials doped with different elements, ruthenium–tin doping ratio, and electrolytic process parameters on the AEOW physicochemical parameter of the electrode production were studied. The findings indicated that the novel SnO<small>₂</small>/RuO<small>₂</small> electrode exhibited better catalytic performance, especially the electrode with a 1 : 3 ruthenium–tin doping ratio (SnO<small>₂</small>/RuO<small>₂</small>-3), the active chlorine content (ACC) was 123 mg L<small>⁻¹</small>, and the oxidation–reduction potential (ORP) was 1381 mV, exhibiting higher ACC and ORP values. In addition, when the current density was 50 mA cm<small>⁻²</small>, the chlorine evolution reaction potential of the SnO<small>₂</small>/RuO<small>₂</small>-3 electrode decreased to 55 mV, the oxygen evolution reaction potential increased to 155 mV, and the difference in potential between the CER and OER enhanced to 446 mV relative to the RuO<small>₂</small> electrode. The CER selectivity of the SnO<small>₂</small>/RuO<small>₂</small> electrode was significantly improved, which was approximately twice that of the RuO<small>₂</small> electrode. Furthermore, the effects of electrolysis voltage, time, and concentration on AEOW were investigated. AEOW with an ACC content of 120 mg L<small>⁻¹</small> killed more than 99.9% of <em>Escherichia coli</em> within 60 seconds.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 16","pages":" 12825-12833"},"PeriodicalIF":3.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra01122a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861025","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication of cell-laden hydrogel microcapsules of alginate and chitin fibrils using divalent and trivalent metal ions","authors":"Thakur Sapkota, Sita Shrestha, Bishnu P. Regmi and Narayan Bhattarai","doi":"10.1039/D5RA01397F","DOIUrl":"https://doi.org/10.1039/D5RA01397F","url":null,"abstract":"<p >Nanofiber-embedded 3D hydrogel constructs have garnered significant attention due to their versatile applications in drug delivery, cell therapy, tissue engineering, and regenerative medicine. These constructs are especially prized for their capacity to mimic the composition of the extracellular matrix (ECM) found in living tissues and organs. The unique chemical and mechanical properties of hydrogel microcapsules have made them particularly notable among various biomaterial constructs for their effectiveness in cell encapsulation, which aims to improve cell growth and proliferation. In this study, we developed alginate hydrogel microcapsules embedded with chitin nanofibrils, using divalent calcium ions and trivalent iron ions as crosslinking agents. An electrostatic encapsulation technique was utilized to create microcapsules with diameters ranging from 200–500 μm, and their physicochemical properties, rheological properties, size, and mechanical stability were evaluated. The rheological analysis demonstrated that the Fe<small>³⁺</small> crosslinked hydrogel (AF0) and Fe<small>³⁺</small>/Ca<small>²⁺</small> cross-linked hydrogel (AFC) have higher storage modulus than the Ca<small>²⁺</small> crosslinked hydrogel (AC0). Additionally, FTIR analyses of AF0 and AFC demonstrated a broader –O–H stretching peak compared to that of AC0, suggesting that more hydroxyl groups of alginate chains are involved in crosslinking with ferric ions exhibiting extended mechanical stability compared to those crosslinked with calcium ions under <em>in vitro</em> physiological conditions. We also investigated the cellular responses to the composite hydrogels crosslinked with these divalent and trivalent metal ions through <em>in vitro</em> studies involving the seeding and encapsulation of NIH/3T3 fibroblast cells. Remarkably, both types of crosslinked microcapsules maintained excellent cell viability for up to 5 days. Our <em>in vitro</em> scratch assay demonstrated that media extracted from AF0 microcapsules facilitated faster wound closure compared to that extracted from AC0, suggesting that hydrogels crosslinked with Fe<small>³⁺</small> ions promote enhanced cellular proliferation. These results suggest that calcium and ferric ion crosslinked alginate–chitin composite microcapsules provide a promising platform for developing 3D hydrogel constructs suitable for various biomedical applications, including wound healing models, tissue engineering, and drug toxicity testing.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 16","pages":" 12876-12895"},"PeriodicalIF":3.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra01397f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861070","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biofuel production from waste residuals: comprehensive insights into biomass conversion technologies and engineered biochar applications","authors":"Esraa M. El-Fawal, Ahmed M. A. El Naggar, Adel A. El-Zahhar, Majed M. Alghandi, Asmaa S. Morshedy, Hussien A. El Sayed and Ard elshifa M. E. Mohammed","doi":"10.1039/D5RA00857C","DOIUrl":"https://doi.org/10.1039/D5RA00857C","url":null,"abstract":"<p >Biomass-derived residuals represent a vital renewable energy source, offering sustainable alternatives to mitigate fossil fuel dependency, address climate change, and manage waste. Although biomass generally has a lower calorific value (10–20 MJ kg<small>⁻¹</small>) compared to fossil fuels (40–50 MJ kg<small>⁻¹</small>), its energy recovery potential can be enhanced through advanced conversion technologies such as torrefaction, pyrolysis, and gasification. Additionally, biomass is considered carbon neutral when sourced sustainably, as the CO<small>₂</small> released during combustion is reabsorbed by plants during their regrowth cycle, maintaining a balanced carbon flux in the atmosphere. This review explores the diverse sources of biomass and examines their chemical compositions and inherent properties, emphasizing their transformation into valuable energy carriers and bio-products. It provides a comprehensive analysis of thermochemical, biochemical, and physicochemical conversion technologies, detailing their mechanisms, efficiencies and applications. Special attention is given to biochar, a product of biomass pyrolysis, highlighting its potential in pollution mitigation, carbon sequestration, and as a catalyst in industrial applications. The review delves into synthesis processes of biochar and performance-enhancing modifications, illustrating its significant role in sustainable environmental management. Additionally, the economic and ecological advantages of biomass-derived energy, including reduced greenhouse gas emissions and waste reutilization, are critically evaluated, underscoring its superiority over conventional fossil fuels. Challenges limiting the scalability of biomass energy, such as technology costs, process efficiency, and market dynamics, are addressed, alongside prospective solutions. By consolidating extensive research on biomass conversion technologies and engineered biochar applications, this review serves as a valuable resource for researchers and policymakers. It aims to guide advancements in biomass utilization, fostering a transition toward sustainable energy systems and addressing global energy and environmental challenges.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 15","pages":" 11942-11974"},"PeriodicalIF":3.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra00857c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel lead-free bismuth-based perovskite-like (BrC5H13N)3Bi2Br9: synthesis, structural investigations and optoelectronic properties†","authors":"Yassine Ben Elhaj, Fadhel Hajlaoui, Karim Karoui, Magali Allain, Nicolas Mercier, Erika Kozma, Chiara Botta and Nabil Zouari","doi":"10.1039/D5RA01714A","DOIUrl":"https://doi.org/10.1039/D5RA01714A","url":null,"abstract":"<p >Lead-free organic–inorganic hybrid perovskites have attracted increasing attention owing to their advantages of reduced toxicity, photo-detectability, switchable dielectric device application, ferroelectric properties and distinctive optical characteristics. Despite their promising features, the chemical engineering of hybrid perovskites remains a challenge, as identifying the appropriate strategies is essential to achieve the desired properties such as controlled bandgap energy and phase transition behaviours. Numerous approaches have been explored to optimize these characteristics. In this study, we employed halogenation of the organic component as a targeted strategy to enhance the stability and performance of hybrid perovskite materials. This approach enabled the successful synthesis of a non-centrosymmetric halobismuthate (BrC<small>₅</small>H<small>₁₃</small>N)<small>₃</small>Bi<small>₂</small>Br<small>₉</small> compound (BrC<small>₅</small>H<small>₁₃</small>N<small>⁺</small>: (2-bromoethyl)trimethylammonium), which exhibited excellent optic and electric properties and crystallized in the non-polar <em>P</em>2<small>₁</small>2<small>₁</small>2<small>₁</small> space group. The inorganic framework was precisely arranged with [Bi<small>₂</small>Br<small>₉</small>]<small>³⁻</small> polyhedra that were face-shared and separated by organic cations, resulting in an A<small>₃</small>B<small>₂</small>X<small>₉</small>-type structure. Additionally, the compound (BrC<small>₅</small>H<small>₁₃</small>N)<small>₃</small>Bi<small>₂</small>Br<small>₉</small> possessed an indirect band gap of 2.58 eV, which suggests this material's semiconductor character. Photoluminescence (PL) studies revealed that the compound exhibited a broad band emission at about 730 nm. The electrical properties as a function of frequencies and temperatures showed the contribution of the grain and grain boundary to conduction, and AC conductivity confirmed the semiconductor behaviour. The activation energy suggested the combination of ionic and electronic conduction. These findings enrich the understanding on the behaviour of A<small>₃</small>B<small>₂</small>X<small>₉</small>-type low-dimensional hybrids and holds promise in extending the application of lead-free hybrids to the field of ferroelectric, electric and optic materials.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 16","pages":" 12834-12842"},"PeriodicalIF":3.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra01714a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study of the effect of surface oxidation treatment on the dielectric properties of delignified material","authors":"Hui Xu, Fengqi Qiu, Weishuai Han, Jinwei Liu and Zhenhua Xue","doi":"10.1039/D5RA01052G","DOIUrl":"https://doi.org/10.1039/D5RA01052G","url":null,"abstract":"<p >To investigate the relationship between the degree of surface oxidation of delignification materials and their dielectric properties, sodium periodate was used to oxidize the delignification samples of <em>Pinus sylvestris</em> var. Mongolia and <em>Paulownia fortunei</em> (Seem.) Hemsl. The degree of oxidation was reflected by the degree of substitution of aldehyde and carboxyl groups at a specific reaction time interval, and then the dielectric constant and dielectric loss tangent were measured. The results show that with the increase of oxidation time, the crystallinity decreases and the hydrogen bond network is weakened. In the frequency range of 10<small>³</small>–10<small>⁷</small> Hz, the dielectric constant of the sample decreases with the increase of frequency and tends to be stable near 10 MHz, but the dielectric constant of the oxide material is significantly higher than that of the untreated material. At the same time, the dielectric constant increases with the increase of oxidation time, while the dielectric loss tangent decreases.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 17","pages":" 12931-12939"},"PeriodicalIF":3.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra01052g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancing the electrochemical performance of lithium-rich manganese-based layered oxides through the phosphorus–vanadium coating of single-crystalline particles","authors":"Baijun Song, Fei Ma, Wei Ding and Jingkui Qu","doi":"10.1039/D5RA02057C","DOIUrl":"https://doi.org/10.1039/D5RA02057C","url":null,"abstract":"<p >Lithium-rich manganese-based cathode materials are considered next-generation cathode materials for high-energy-density lithium-ion batteries. However, their practical application is limited by continuous voltage decay, poor cycle stability, and inferior rate performance. In this study, single-crystalline Li<small>_1.2</small>Ni<small>_0.13</small>Co<small>_0.13</small>Mn<small>_0.54</small>O<small>₂</small> (LNCMO) with different coating levels of Li<small>₃</small>V<small>₂</small>(PO<small>₄</small>)<small>₃</small> was synthesized using the sol–gel method, moreover, a spinel phase and oxygen vacancies were induced between the bulk material and coating layer during the coating process. This modification strategy can effectively suppress voltage decay, improve the rate performance, and reduce side reactions between the active materials and electrolytes during cycling. These results showed that the Li<small>⁺</small> ion diffusion coefficient of the LNCMO electrode modified with 3 wt% phosphorus–vanadium is 52 times that of the original sample. The 3 wt% phosphorus–vanadium modified LNCMO delivers a capacity of 201.4 mA h g<small>⁻¹</small> at 1C rate and retains 176.4 mA h g<small>⁻¹</small> (87.7% retention) after 100 cycles at 1C, while the pristine material only displayed 72.2% retention under identical conditions. Furthermore, the average discharge midpoint voltage decay of pristine LNCMO (2.4 mV per cycle) decreased to 1.9 mV per cycle. These results provide insights into the future application of lithium-rich manganese-based materials.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 16","pages":" 12585-12593"},"PeriodicalIF":3.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra02057c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856397","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fast and selective room-temperature hydrogen sensing of oxygen-deficient orthorhombic Nb2O5 nanobelts†","authors":"Piaoyun Yang, Qinyuan Gao, Yijing Fan, Chunya Luo, Sha Li, Yanan Zou, Xianghui Zhang, Haoshuang Gu and Zhao Wang","doi":"10.1039/D4RA08878F","DOIUrl":"https://doi.org/10.1039/D4RA08878F","url":null,"abstract":"<p >The increasing demand for hydrogen as a clean and renewable energy source necessitates the development of efficient and reliable hydrogen sensing technologies. This study presents the preparation of oxygen-deficient orthorhombic Nb<small>₂</small>O<small>₅</small> nanobelts for room-temperature chemiresistive hydrogen sensing. The nanobelts were synthesized by converting the H<small>₃</small>ONb<small>₃</small>O<small>₈</small> nanobelts into orthorhombic Nb<small>₂</small>O<small>₅</small> through a calcination-based topochemical transformation process. The content of oxygen vacancy defects in the nanobelts was effectively modified by post-annealing treatments, without introducing undesirable phase transition. The results revealed that the hydrogen sensing performance of Nb<small>₂</small>O<small>₅</small> nanobelts is closely linked to the oxygen vacancy content. With optimal defect concentration, the proposed chemiresistive sensors demonstrated significantly enhanced room-temperature hydrogen response, achieving a sensor response of 10.3 and response time down to 28 s, to 5000 ppm hydrogen. The sensor also exhibited good selectivity against various interference gases, highlighting its great potential for fast and accurate hydrogen leak detection in practical applications.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 16","pages":" 12622-12628"},"PeriodicalIF":3.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d4ra08878f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical prediction of corrosion inhibition by ionic liquid derivatives: a DFT and molecular dynamics approach†","authors":"Aymane Omari Alaoui, Walid Elfalleh, Belkheir Hammouti, Abderrahim Titi, Mouslim Messali, Savas Kaya, Brahim EL IBrahimi and Fadoua El-Hajjaji","doi":"10.1039/D5RA01097G","DOIUrl":"https://doi.org/10.1039/D5RA01097G","url":null,"abstract":"<p >Ionic liquids (ILs) have recently attracted significant attention in many domains, particularly as potential corrosion inhibitors owing to their outstanding properties, including low vapor pressure, high thermal and chemical stability, and the ability to be tailored for specific applications. Their effectiveness results mainly from their ability to strongly interact with metal surfaces, often <em>via</em> electrostatic and chemical interactions, thereby forming a protective barrier against corrosion. This study investigated three ionic liquids (ILs), namely, 3-(5-ethoxy-5-oxopentyl)-1-phenethyl-1<em>H</em>-imidazol-3-ium bromide ([5E5O-Imid] Br), 3-(6-ethoxy-6-oxohexyl)-1-phenethyl-1<em>H</em>-imidazol-3-ium bromide ([6E6O-Imid] Br), and 3-(4-acetoxybutyl)-1-phenethyl-1<em>H</em>-imidazol-3-ium bromide ([4AB-Imid] Br). This study aimed to assess the ILs' ability and efficiency to prevent mineral corrosion to understand the underlying mechanisms, as well as to identify the appropriate materials and timing prior to their experimental application. Density functional theory (DFT) was used to predict the electronic properties and reactivity of the molecules under investigation. Furthermore, molecular dynamics (MD) simulations were used to model the atomic–scale interactions between the ILs and metallic surfaces, offering in-depth insights into the adsorption mechanisms and interactions responsible for corrosion inhibitions.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 16","pages":" 12645-12652"},"PeriodicalIF":3.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra01097g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}