Colloids and Surfaces A: Physicochemical and Engineering Aspects最新文献

{"title":"Artemisia sphaerocephala krasch gum-modified broken sandstone oriented towards dump remodeling: Insights into mechanical properties and microscale mechanisms","authors":"Zhile Wang ,&nbsp;Lixiao Tu ,&nbsp;Xiang Lu ,&nbsp;Wei Zhou ,&nbsp;Xiang Qi ,&nbsp;Rui Li ,&nbsp;Yu Tian ,&nbsp;Shiyuan Li","doi":"10.1016/j.colsurfa.2025.137053","DOIUrl":"10.1016/j.colsurfa.2025.137053","url":null,"abstract":"<div><div>A significant amount of open-pit-mine broken sandstone (OMBS) is produced during open-pit mining. The mechanical strength of the loose sandstone is critical for ensuring dump slope stability and sustainable mine construction. This study investigates the modification of OMBS using artemisia sphaerocephala krasch (ASK) gum to enhance its engineering properties. Unconfined compressive strength, shear strength and permeability tests were conducted to quantitatively analyze the modification effect. And the stability was evaluated using FLAC3D simulation methods. The modification mechanism was characterized through SEM, FT-IR, XRD. The results demonstrated that the addition of 2 % ASK gum significantly improved OMBS mechanical performance and reduced permeability. Meanwhile, the failure mode of OMBS changed with the ASK gum content increasing. The simulation result indicated the stability of modified dump slope was better under the drying-wetting cycle. From the perspective of microstructure and chemical characteristics, the addition of ASK gum created new hydrogen bonds through intermolecular interactions with the hydrophilic groups between OMBS particles and formed a dense and stable structure through three reinforcement modes: surface encapsulation, pore filling, and bonding connection. This study provides a new idea for resource saving and environmentally friendly mining area development.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"719 ","pages":"Article 137053"},"PeriodicalIF":4.9,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887263","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancing the thermal conductivity of Mg/diamond composites prepared by gas pressure infiltration through Zr coating and heat treatment","authors":"Guangzhu Bai ,&nbsp;Jianwei Li ,&nbsp;Yongxin Yan ,&nbsp;Yongkang Wang ,&nbsp;Shi Tang","doi":"10.1016/j.colsurfa.2025.137060","DOIUrl":"10.1016/j.colsurfa.2025.137060","url":null,"abstract":"<div><div>In the booming electronic information technology field, diamond-reinforced magnesium matrix composites (Mg/diamond composites) have attracted attention in the pursuit of high-performance thermal management materials. However, Mg/diamond composites suffer from low thermal conductivity. This is due to the fact that the interfacial reaction products between the diamond reinforcement and the Mg matrix are easily decomposed and Mg is highly reactive. In this study, we first coated a 150 nm Zr layer on diamond particles through a magnetron sputtering method. Subsequently, the Zr-coated diamond particles were heat-treated at different temperatures. Finally, the Mg/diamond-Zr composites were prepared through a gas pressure infiltration method. Furthermore, we analyzed the surface morphology of the Zr-coated diamond particles, as well as the microstructure and interfacial morphology of the composites using X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) techniques. The results show that in the unheat-treated Mg/diamond-Zr composites, the interfacial bonding between the diamond reinforcement and the Mg matrix is weak. Through heat treatment, ZrC is formed at the Mg/diamond interface, strengthening the interfacial bonding. It was also found that the thickness of the ZrC layer increases with the heat-treatment temperature, and a suitable ZrC layer can enhance the thermal conductivity by bridging the acoustic impedance gap. Moreover, the thermal conductivity of the pristine Mg/diamond composites is only 67 W/mK. When there is a Zr coating on the diamond particles' surface, it increases to 159 W/mK, and it continues to rise with the heat treatment of the Zr-coated diamond particles. The thermal conductivity of the composites reaches a maximum value of 430 W/mK at 1150°C. These results will provide theoretical support for the application of Mg/diamond composites.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"719 ","pages":"Article 137060"},"PeriodicalIF":4.9,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887434","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unleashing the synergistic potential of zeolite-hydroxyapatite for Th(IV) and U(VI) sequestration: Reusability and industrial effluent applications","authors":"Ganesh Kumar Reddy Angaru ,&nbsp;Lakshmi Prasanna Lingamdinne ,&nbsp;Nadavala Siva Kumar ,&nbsp;Mohammad Asif ,&nbsp;Janardhan Reddy Koduru ,&nbsp;Yi-bo Hu","doi":"10.1016/j.colsurfa.2025.137052","DOIUrl":"10.1016/j.colsurfa.2025.137052","url":null,"abstract":"<div><div>Contamination of water bodies with radioactive heavy metals such as thorium (Th(IV)) and uranium (U(VI)) poses significant risks to human health and the environment. Developing sustainable and efficient technologies for their removal is therefore critical for environmental protection and resource recovery. In this study, a fly ash-derived zeolite-hydroxyapatite (HApZ) composite was synthesized via a one-step hydrothermal method at three different temperatures: 50 °C (HApZ(50)), 100 °C (HApZ(100)), and 150 °C (HApZ(150)). The hydrothermal temperature significantly influenced the crystallinity, morphology, and surface area of the composites. Among them, HApZ(100) exhibited the highest surface area (351 m² g⁻¹) and outstanding adsorption capacities of 793 mg g⁻¹ for Th(IV) and 872 mg g⁻¹ for U(VI), owing to the synergistic integration of zeolite and hydroxyapatite phases. The adsorption behavior followed the Langmuir isotherm and pseudo-second-order kinetics, indicating monolayer adsorption and chemisorption as the dominant mechanisms. HApZ(100) demonstrated excellent reusability, retaining 81 % for Th(IV) and 89 % for U(VI) removal efficiency after six regeneration cycles and maintained robust performance even up to ten cycles. Economic assessment confirmed the cost-effectiveness of the HApZ(100) (∼33.41 USD per kg) which is substantially lower in price than the activated carbon, ion exchange resin, and other adsorbents. Moreover, HApZ(100) achieved complete removal of Th(IV) and U(VI) from the industrial effluent, even in complex multi-ion systems. These findings underscore the effectiveness of HApZ(100) as a sustainable and promising material for wastewater treatment, environmental remediation, and resource recovery.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"719 ","pages":"Article 137052"},"PeriodicalIF":4.9,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887430","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Highly efficient surface-enhanced Raman scatting performance of the Na2Ti3O7-Au chip for facile thiram or malachite green sensing","authors":"Lu Yang ,&nbsp;Jinping Tang ,&nbsp;Shuang Guo ,&nbsp;Eungyeong Park ,&nbsp;Lei Chen ,&nbsp;Young Mee Jung","doi":"10.1016/j.colsurfa.2025.137051","DOIUrl":"10.1016/j.colsurfa.2025.137051","url":null,"abstract":"<div><div>Thiram and malachite green (MG) are widely used in daily life, but their excessive residues, as highlighted by the World Health Organization (WHO), pose significant health risks. In this study, Na₂Ti₃O₇ nanosheets (NTSs) with a 3D cross-linked morphology were prepared by hydrothermal synthesis and magnetron sputtering for rapid detection of thiram and MG. NTS-Au composites demonstrated excellent surface-enhanced Raman scattering (SERS) activity, with an enhancement factor (EF) of 1.43 × 10⁷. Notably, the NTS-Au composites showed excellent reproducibility and a good linear relationship in the concentration range of 10⁻³ to 10⁻⁸ M, achieving limits of detection (LODs) of 4.07 × 10⁻¹⁰ for thiram and 1.82 × 10⁻⁹ M for MG. The remarkable sensitivity arises from the unique nanosheet structure, which enables multiple reflections of electromagnetic waves. This light-trapping effect enhances resonance absorption, promoting charge transfer (CT) and exciton enhancement. This study provides a novel approach for the rapid and sensitive detection of thiram and MG.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"719 ","pages":"Article 137051"},"PeriodicalIF":4.9,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887427","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Oxygen vacancy mediated Zn3V2O8/BiVO4 type-I heterojunction: An efficient photocatalyst for the degradation of organic dye","authors":"Mousumi Narzary ,&nbsp;Riu Riu Wary ,&nbsp;Bidhu Bhushan Brahma ,&nbsp;Pranjal Kalita ,&nbsp;Manasi Buzar Baruah","doi":"10.1016/j.colsurfa.2025.137057","DOIUrl":"10.1016/j.colsurfa.2025.137057","url":null,"abstract":"<div><div>Constructing vacancy-mediated heterojunction has proven to be a useful strategy for improving photocatalytic activity. Therefore, in this work, we have developed oxygen vacancy mediated Zn₃V₂O₈/BiVO₄ heterojunction at different molar ratios by using the hydrothermal method. The hierarchical Zn₃V₂O₈/BiVO₄ (2:1) shows well-crafted heterostructure formation with excellent photocatalytic activity under visible light and solar irradiation against congo red (CR) dye. Photoluminescence (PL) analysis confirmed the reduction of electron-hole pairs recombination of heterojunctions. X-ray Photoelectron Spectroscopy (XPS) and Electron Paramagnetic Resonance (EPR) results demonstrated the existence of oxygen vacancies in the prepared samples. The Zn₃V₂O₈/BiVO₄ (2:1) exhibited the highest efficiency, achieving 83.7 % and 95.03 % degradation of CR dye within 120 minutes under visible light and direct sunlight, respectively and the rate constant was faster than those of both pure Zn₃V₂O₈ and BiVO₄. The boosted photocatalytic activity can be the result of reduced recombination of electron-hole pairs, large surface area, and the presence of oxygen vacancies. Additionally, we investigated the effect of catalyst dosage, dye concentration, and different water matrices on the photocatalytic activity of Zn₃V₂O₈/BiVO₄ heterojunction. The radical trapping experiment confirmed that •<span><math><msubsup><mrow><mi>O</mi></mrow><mrow><mn>2</mn></mrow><mrow><mo>−</mo></mrow></msubsup></math></span> played a main role in the photocatalytic degradation of CR dye. Based on the observed results and alignment of band positions, a plausible vacancy-mediated type-I charge transfer mechanism is proposed to explain the enhanced photocatalytic activity. Furthermore, the recycling experiment revealed that the synthesized heterojunction is highly stable. This work highlights the role of oxygen vacancies in enhancing photocatalytic activity.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"719 ","pages":"Article 137057"},"PeriodicalIF":4.9,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143892286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantitative contribution of defective benzene on brominated high-sulfur petroleum coke to remove gaseous mercury: Experimental and density functional theory study","authors":"Jie Jiang,&nbsp;Yixin Xiao,&nbsp;Yongfa Diao","doi":"10.1016/j.colsurfa.2025.137030","DOIUrl":"10.1016/j.colsurfa.2025.137030","url":null,"abstract":"<div><div>The contributions of defective benzene on high-sulfur petroleum coke (HSPC) during mechanochemistry to Hg⁰ removal have not been quantified. In this study, mercury removal performance, identification of defective benzene, defective model construction, and mercury oxidation pathway were performed by experiment and density functional theory (DFT). The results illustrate that thiophene edge (TE) reduced the energy requirement of defect generation. Bromine was favorable to bind on the light or moderate defective configurations, further improving the reactivity of the core atoms. Defective brominated edges led to the spatial adsorption of Hg⁰. While TE and oxygen edge (OE) cannot work as pure carbon edge (PCE), the main contributor to improving mercury removal efficiency was the brominated defective pure carbon edge, where the released Hg⁰ adsorption energy of −180 kJ/mol was significantly higher than oxidation energy of 57.94 kJ/mol. Besides adsorbent of Hg⁰, the defective HSPC could play a catalytic-like role. Both experiment and calculation results are well consistent. This study can provide a theoretical understanding of mechanochemical modification process of modified carbon-based precursors for Hg⁰ removal.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"719 ","pages":"Article 137030"},"PeriodicalIF":4.9,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Alginate aerogel with high adsorption performance for copper ions","authors":"Jingzhong Duan ,&nbsp;Shuhui Liu ,&nbsp;Xiaoming Xu ,&nbsp;Yao Zhang ,&nbsp;Zixiang Dong ,&nbsp;Zhaoguang Nie ,&nbsp;Ruisang Liu ,&nbsp;Xiaomeng Ren ,&nbsp;Bingbing Wang","doi":"10.1016/j.colsurfa.2025.137054","DOIUrl":"10.1016/j.colsurfa.2025.137054","url":null,"abstract":"<div><div>In this study, a three-dimensional network-structured magnetic silica (SiO₂) /alginate composite aerogel (Mag-SiO₂@Alg) with surface porosity was fabricated through freeze-drying technology as an environmentally friendly adsorbent. The hydroxyl and carboxyl groups in sodium alginate synergistically interacted with the magnetic silica particles, enhancing the adsorption of Cu^2 + ions. The composite aerogel exhibited a specific surface area of 158.45 m²/g and an average pore diameter of 12.68 nm, providing abundant active adsorption sites. Under optimal adsorption conditions, the composite demonstrated high adsorption capacity (122.03 mg/g) and efficiency (97.62 %) for Cu²⁺ ions. Notably, the aerogel maintained 78.8 % adsorption efficiency after four adsorption-desorption cycles, demonstrating excellent reusability. The compressive strength reached 0.9843 MPa, representing a threefold enhancement compared to pure calcium alginate aerogel (0.2229 MPa), indicating superior mechanical stability. Furthermore, the incorporated triiron tetraoxide (Fe₃O₄) nanoparticles endowed the composite with remarkable magnetic responsiveness, effectively addressing the challenges associated with adsorbent recovery. The material also exhibited notable salt tolerance in ionic environments. These comprehensive characteristics suggest that the Mag-SiO₂@Alg composite aerogel holds significant potential for wastewater treatment applications.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"719 ","pages":"Article 137054"},"PeriodicalIF":4.9,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic targeting: Folate-glycyrrhetinic acid co-modified nanostructured lipid carrier enhances ampelopsin delivery to hepatic cancer cells","authors":"Wanting Mai ,&nbsp;Yongzhu Zeng ,&nbsp;Weisen Wu ,&nbsp;Bo Zhang ,&nbsp;Huashuai Zhong ,&nbsp;Xiaodan Su ,&nbsp;Yan Zhou ,&nbsp;Qiujie Huang ,&nbsp;Xingye Yang ,&nbsp;Yong Ye","doi":"10.1016/j.colsurfa.2025.137050","DOIUrl":"10.1016/j.colsurfa.2025.137050","url":null,"abstract":"<div><div>Ampelopsin (AMP) is a significant flavonoid compound known for its pharmacological properties, including anti-liver cancer and anti-liver fibrosis effects. However, its instability in the bloodstream and low bioavailability pose challenges in maintaining effective concentrations. To address this issue, this study developed a novel targeted drug delivery system: a nanostructured lipid carrier modified with Glycyrrhetinic acid (GA) and Folic acid (FA), loaded with AMP, termed GA/FA-AMP-NLC. This formulation leverages the specific recognition of FA and GA by tumor cells, facilitating both active and passive dual targeting of AMP to liver tumors. GA/FA-AMP-NLC was prepared using an organic solvent method, yielding particles with an average size of 130.30 ± 1.83 nm, a negatively charged surface, and a spherical morphology. The cellular uptake and cell viability of these lipid nanoparticles were examined in Hepa1–6 tumor-bearing mice, and their anti-tumor effects and in vivo tissue distribution were analyzed. Results from MTT assays indicated that GA/FA-AMP-NLC significantly inhibited the growth of HepG2 cells, demonstrating superior efficacy compared to FA-AMP-NLC and GA-AMP-NLC (<em>p</em> &lt; 0.05). In vivo targeting tests and tissue distribution analyses confirmed that GA/FA-AMP-NLC effectively targets tumor sites and inhibits tumor growth while maintaining good biocompatibility. This formulation achieves both active and passive targeting of liver tumor sites via ligand connections, effectively eradicating tumor cells and offering a promising avenue for the development of AMP-targeted therapies.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"719 ","pages":"Article 137050"},"PeriodicalIF":4.9,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887433","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dual inhibition of GPX4 and LCN2 via miR-214–3p loaded iron oxide nanoparticles for enhancing ferroptosis in liver cancer","authors":"Junling An ,&nbsp;Hao Li ,&nbsp;Wenjing Wen ,&nbsp;Gaojian Liu ,&nbsp;Zixuan Huang ,&nbsp;Xinwei Zhao ,&nbsp;Gaofeng Liang","doi":"10.1016/j.colsurfa.2025.137049","DOIUrl":"10.1016/j.colsurfa.2025.137049","url":null,"abstract":"<div><div>Liver cancer, particularly hepatocellular carcinoma (HCC), presents significant therapeutic challenges due to factors such as drug resistance and systemic toxicity. Ferroptosis, an iron-dependent form of cell death, offers a promising alternative to overcome these challenges. This study investigates the use of folic acid-modified iron oxide nanoparticles as a delivery system for miR-214–3p to promote ferroptosis in liver cancer cells. The folic acid modification enhances the efficiency of nanoparticle-mediated miR-214–3p delivery, thereby improving its therapeutic potential. miR-214–3p plays a dual role in promoting ferroptosis: first, by downregulating lipocalin-2 (LCN2), it acts synergistically with iron oxide nanoparticles to increase intracellular iron levels, reduce iron excretion, and promote the Fenton reaction; second, by inhibiting glutathione peroxidase 4 (GPX4), it weakens cellular antioxidant defenses, further promoting ferroptosis. Our in vitro experiments demonstrated that the folic acid-modified nanoparticles effectively delivered miR-214–3p, resulting in significant ferroptosis in liver cancer cells. Animal models showed that FeNP/miR could effectively target tumors and had excellent tumor suppressive effects. This research highlights a promising approach for targeting HCC through enhanced nanoparticle-based gene therapy, offering a potential strategy in cancer treatment.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"719 ","pages":"Article 137049"},"PeriodicalIF":4.9,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The influence of amino and carboxyl groups on the corrosion inhibition performance of Azole inhibitors in chemical mechanical polishing processes","authors":"Yulong Chen ,&nbsp;Pengfei Chang ,&nbsp;Nuo Lv ,&nbsp;Yifan Chen ,&nbsp;Xiaolin Tian ,&nbsp;Huiqin Ling ,&nbsp;Hongqi Sun ,&nbsp;Tao Hang","doi":"10.1016/j.colsurfa.2025.137048","DOIUrl":"10.1016/j.colsurfa.2025.137048","url":null,"abstract":"<div><div>Amino and carboxyl groups are two of the most common and significant functional groups in corrosion inhibitors for chemical mechanical polishing (CMP) slurries. However, previous theoretical calculations often overlook the alterations in the metal surface and inhibitors in complex slurry environments, which can lead to inaccurate predictions of corrosion inhibition performance. This present investigation focuses on 3,5-diamino-1,2,4-triazole (DAT) and 3-amino-5-carboxylic acid-1,2,4-triazole (ACT), adopting an integrated approach that combines systematic experimental studies with theoretical calculations to compare the effects of these two functional groups on corrosion inhibition performance. Rigorous modeling was employed to address the dissociation of the carboxyl groups and the changes in copper surface composition. Density functional theory (DFT) calculations were utilized to elucidate the adsorption configurations and energies of the corrosion inhibitors on copper surfaces. The results indicate that the diatomic adsorption involving deprotonated carboxyl groups are the primary factor responsible for the superior corrosion inhibition performance of ACT compared to DAT. The theoretical calculations, which align with the experimental findings, underscore the importance of rigorous modeling and provide insights for future research.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"719 ","pages":"Article 137048"},"PeriodicalIF":4.9,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}