Surfaces and Interfaces最新文献

{"title":"Enhanced photocatalytic performance of phosphorus and molybdenum co-doped carbon nitride for removal of organic pollutants","authors":"Di Wang ,&nbsp;Geng Chen ,&nbsp;Jinze Li ,&nbsp;Yumeng Ren ,&nbsp;Yulin Zhao ,&nbsp;Wensheng Yang ,&nbsp;Yingying Zhu","doi":"10.1016/j.surfin.2025.106815","DOIUrl":"10.1016/j.surfin.2025.106815","url":null,"abstract":"<div><div>Elemental doping is a widely adopted strategy for optimizing the electronic structure of carbon nitride and improving its photocatalytic performance. However, single-element doping offers limited enhancement. In this study, phosphorus and molybdenum co-doped carbon nitride (P-Mo-C₃N₄) was synthesized by wet ball-milling, a simple and scalable method. The co-doping of P and Mo synergistically modulates the band structure of g-C₃N₄, significantly enhancing its redox capability, while their compatibility effectively reduces interfacial resistance. In Rhodamine B (RhB) degradation tests, P-Mo-C₃N₄ achieved a first-order rate constant (<em>k</em>) of 0.1065 min^–1, surpassing those with g-C₃N₄, P-C₃N₄, and Mo-C₃N₄ by factors of 10.2, 6.5, and 8.6, respectively. Furthermore, P-Mo-C₃N₄ exhibited excellent degradation performances towards tetracycline hydrochloride (TC) and methylene blue (MB). After five cycles, the catalyst retained 90 % efficiency, demonstrating excellent stability. This work provides a cost-effective and eco-friendly approach for developing advanced C₃N₄-based photocatalysts.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"69 ","pages":"Article 106815"},"PeriodicalIF":5.7,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178548","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Interfacial electronic regulation promotes the catalytic activity of NiCo-LDH/Ce(OH)3 heterostructures on Cu(OH)2 nanowires towards overall water splitting","authors":"Wenjun Zhang ,&nbsp;Xiaohui He ,&nbsp;Quan Li ,&nbsp;Jia Ye ,&nbsp;Siyong Liao ,&nbsp;Defu Chen","doi":"10.1016/j.surfin.2025.106818","DOIUrl":"10.1016/j.surfin.2025.106818","url":null,"abstract":"<div><div>As a high-quality renewable energy source, hydrogen can help to achieve the goal of carbon neutrality through water electrolysis technology. In this work, NiCo-LDH/Ce(OH)₃ heterostructures were prepared on the super-hydrophilic of Cu(OH)₂ nanowires by in-situ growth and chemical etching techniques. The introduction of Ce atoms achieved element redistribution in NiCo-MOFs, and the resulting NiCo-LDH/Ce(OH)₃ hollow nanocages contribute to achieving an optimal specific surface area and porosity. Density functional theory (DFT) further reveals the electron regulation behavior at the interface caused by the NiCo-LDH/Ce(OH)₃ heterostructures. Nanowires stabilize the heterostructures by providing a favorable chemical environment. As a bi-functional catalyst, Cu(OH)₂_<img>NiCo/Ce HS/CF demonstrated excellent electrocatalytic performance and low electrolytic energy consumption. The HER and OER’s overpotential is only 126 mV and 219 mV at 10 mA cm^-2. Additionally, under conditions simulating industrial electrolysis, Cu(OH)₂_<img>NiCo/Ce HS/CF can undergo continuous electrolysis for 600 h at 800 mA cm^-2. This research offers new perspectives on the structural design and electronic regulation of advanced bifunctional heterojunction catalysts in the field of water electrolysis.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"69 ","pages":"Article 106818"},"PeriodicalIF":5.7,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced adsorption of emerging contaminants by green carbon nanotubes in binary and ternary systems","authors":"Marcela Pires Spaolonzi,&nbsp;Meuris Gurgel Carlos da Silva,&nbsp;Melissa Gurgel Adeodato Vieira","doi":"10.1016/j.surfin.2025.106809","DOIUrl":"10.1016/j.surfin.2025.106809","url":null,"abstract":"<div><div>Carbon nanotubes (CNTs) functionalized by green synthesis were assessed in adsorptive multicomponent systems to remove the nonsteroidal anti-inflammatory drug (NSAID) diclofenac and the antibiotics ciprofloxacin and ofloxacin. Kinetic and equilibrium studies were performed in binary and ternary systems. The kinetic models of pseudo-first and pseudo-second order fitted the multicomponent data very well. The equilibrium study revealed a slight adsorption capacity increase with the temperature rise and that the multicomponent adsorptive process is synergistic. The Langmuir-Freundlich model was the one that best fitted the binary equilibrium data. For the ternary system, the diclofenac data were not well represented by the equilibrium models, and this may have occurred due to its much faster adsorption than for the other two drugs, and the complexity of the process. The characterization techniques indicated that the adsorption process occurred efficiently and did not significantly modify the structure of the material, indicating that the process occurred only on its surface. π-π and <em>n-</em>π interactions, hydrogen bonds and electrostatic interactions are some of the adsorption mechanisms present in the process. Diclofenac adsorption was favored in the presence of the other two contaminants, and the modified CNTs showed great promise as an adsorbent in multicomponent systems.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"69 ","pages":"Article 106809"},"PeriodicalIF":5.7,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169966","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Screen-printed CuO/LIG nanocomposite-enabled bifunctional planar micro-supercapacitors with self-sensing piezoresistive capability","authors":"Yifan Zhao ,&nbsp;Man Zhao ,&nbsp;Shijie Guo ,&nbsp;Kunli Chen ,&nbsp;Yanyan Guo ,&nbsp;Jiang Zhao","doi":"10.1016/j.surfin.2025.106798","DOIUrl":"10.1016/j.surfin.2025.106798","url":null,"abstract":"<div><div>This study introduces a flexible bifunctional planar micro-supercapacitor with integrated self-sensing piezoresistive capability (BPMSC-SSPC) through the development of a screen-printing ink derived from laser-induced graphene (LIG) and pseudocapacitive CuO nanoparticles. Utilizing this ink, patterned CuO/LIG electrodes are fabricated via scalable screen-printing technology, enabling the seamless integration of energy storage and pressure sensing into a single flexible platform. The resultant all-in-one device operates via a synergistic pseudocapacitive-piezoresistive mechanism, exhibiting a high areal capacitance of 6.38 mF·cm^-2, an energy density of 0.886 mWh·cm^-2, and a power density of 0.05 mW·cm^-2, alongside robust mechanical stability under deformation. Furthermore, the BPMSC-SSPC demonstrates remarkable pressure-sensing functionality, enabling precise detection of physiological signals (e.g., wrist flexion, respiration, swallowing) and facilitating advanced communication modes such as Morse code transmission. This work overcomes traditional constraints imposed by discrete energy-storage and sensing components, offering a scalable and cost-effective fabrication pathway toward multifunctional wearable systems. By bridging energy autonomy with adaptive sensing in a unified architecture, the presented platform aligns with the emerging paradigm of miniaturized, integrated, and multifunctional flexible electronics, thereby expanding the design possibilities for next-generation smart wearables and human-machine interfaces.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"69 ","pages":"Article 106798"},"PeriodicalIF":5.7,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169971","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research progress on micro-arc oxidation of Mg-Li alloys: A review","authors":"Jiaxiang Zhao ,&nbsp;Xiaochen Zhang ,&nbsp;Ruizhi Wu ,&nbsp;Tianze Li ,&nbsp;Xiaochun Ma ,&nbsp;Guixiang Wang ,&nbsp;Jie Zhou ,&nbsp;Boris Krit ,&nbsp;Sergey Betsofen","doi":"10.1016/j.surfin.2025.106796","DOIUrl":"10.1016/j.surfin.2025.106796","url":null,"abstract":"<div><div>To date, Mg-Li alloys still face significant challenges in practical engineering applications, with insufficient corrosion resistance persisting as a major issue and a critical limitation. Micro-arc oxidation has shown remarkable effectiveness in boosting the corrosion resistance, wear resistance, and overall functionality of the Mg-Li alloy. The combination of MAO with other surface treatment methods to address the porous nature of the coating can substantially improve its corrosion resistance, wear resistance, and biocompatibility. Such progress is expected to facilitate the widespread adoption of Mg-Li alloys in sectors such as biomedicine, aerospace, automotive manufacturing, and digital technologies. This paper, based on the latest research achievements in MAO of Mg-Li alloys, summarizes the critical factors impacting MAO coating performance, highlights recent progress in post-treatment methods for fabricating composite coatings, reviews the functional properties of MAO coatings for wide-ranging applications, and provides an outlook on future research directions.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"69 ","pages":"Article 106796"},"PeriodicalIF":5.7,"publicationDate":"2025-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Low-dielectric polyimide composite films with enhanced thermal, mechanical, and hydrophobic properties via silica aerogel integration","authors":"Seung-Hun Chae,&nbsp;Yujin Noh,&nbsp;In-Hee Kim,&nbsp;Hyung-Ho Choi,&nbsp;Young Gyu Jeong","doi":"10.1016/j.surfin.2025.106788","DOIUrl":"10.1016/j.surfin.2025.106788","url":null,"abstract":"<div><div>This study investigates the morphological, thermal, dielectric, mechanical, and surface properties of polyimide/silica aerogel (PI/SA) composite films with varying SA content of 3–10 wt%. Nitrogen adsorption/desorption isotherm analyses confirmed the mesoporous structure of SA, exhibiting a high specific surface area (241.1 m²/g) and an average pore size of 34.9 nm. Electron microscopy and energy dispersive spectroscopy mapping revealed uniform dispersion of SA within the PI matrix. Thermogravimetric analysis indicated that PI/SA composites exhibited enhanced thermal stability, as evidenced by increased thermal decomposition temperature and residual char content at 800 °C with higher SA loading. Differential scanning calorimetry analysis demonstrated a slight increase in the glass transition temperature due to the restricted PI chain mobility by the uniform dispersion and interfacial interactions of SA with an intrinsically robust silicate framework. Dielectric property evaluations revealed a significant reduction in dielectric constant, from 3.02 (neat PI) to 2.16 (composite with 10 wt% SA), attributed to the introduction of nanoscale voids within the SA framework. The mechanical properties showed an increase in tensile strength and elastic modulus up to 7 wt% SA, followed by a decrease at 10 wt% due to partial filler agglomeration. Additionally, contact angle measurements indicated improved hydrophobicity with increasing SA content, suggesting enhanced moisture resistance. These findings demonstrate the potential of PI/SA composite films for advanced microelectronic and insulation applications requiring low dielectric properties, high thermal stability, and improved hydrophobicity.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"69 ","pages":"Article 106788"},"PeriodicalIF":5.7,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144147240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A strategy for fabricating high-strength polyimide/carbon nanotube composite aerogels with efficient electromagnetic interference shielding efficacy in the X-band using nanofiber reinforcement","authors":"Dong Zhao ,&nbsp;Guangtao Qian ,&nbsp;Ke Xu ,&nbsp;Shimin Wang ,&nbsp;Youhai Yu ,&nbsp;Dandan Li ,&nbsp;Chunhai Chen","doi":"10.1016/j.surfin.2025.106791","DOIUrl":"10.1016/j.surfin.2025.106791","url":null,"abstract":"<div><div>In the aerospace field, the intricate working conditions impose stringent requirements on the application of electromagnetic interference (EMI) shielding materials. Such materials not only need to fulfill the EMI shielding performance criteria but also must possess the capability to endure high temperature and exhibit favorable mechanical property. In the present study, anisotropic composite aerogels were fabricated through directional freezing and thermal imidization, with polyimide (PI) serving as the foundational matrix, polyimide nanofibers (PINF) functioning as reinforcements and incorporating multi-walled carbon nanotubes (MWCNTs). These composite aerogels demonstrated remarkable thermal stability, with the weight loss of 5 % up to 565 °C, along with excellent flame retardancy. The incorporation of PINF served to interconnect the internal structure of the aerogels, enhancing the mechanical property, as evidenced by an elastic modulus reaching up to 275 KPa. Furthermore, the EMI shielding performance of anisotropic composite aerogels was also systematically analyzed. The average shielding effectiveness (SE_T) of the 9-mm-thick aerogel (PPC-1) within the X-band attained 79.7 dB in the vertical direction and 61.2 dB in the horizontal direction, signifying excellent EMI resistance. These composite aerogels hold great promise for application in the demanding aerospace industry characterized by complex environments. Overall, this study provides a novel approach for preparing composite aerogels possessing lightweight, high-strength and high-efficiency EMI shielding performance, thereby making a valuable contribution to the relevant research field.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"69 ","pages":"Article 106791"},"PeriodicalIF":5.7,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178547","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First principles study on the oxidation resistance of two-dimensional intrinsic and defective GeO2","authors":"Xixiang Zhang,&nbsp;Xinmei Yu,&nbsp;Liang Ma,&nbsp;Yanfeng Ge,&nbsp;Yong Liu,&nbsp;Wenhui Wan","doi":"10.1016/j.surfin.2025.106648","DOIUrl":"10.1016/j.surfin.2025.106648","url":null,"abstract":"<div><div>Although two-dimensional (2D) oxide semiconductors exhibit remarkable oxidation resistance compared to conventional 2D materials, the microscopic physical processes that govern this behavior at the atomic scale remain elusive. Using first-principles calculations, we investigated the defect formation and oxidation dynamics of the GeO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer (ML). The investigations revealed that the intrinsic GeO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> ML is resistant to oxidation due to strong electrostatic repulsion between surface oxygen ions and approaching O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> molecules, effectively suppressing chemisorption. In contrast, defective GeO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> ML with surface O vacancies shows vulnerability to oxidation with the O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> molecule occupying the vacancy through a low-energy activation energy (<span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>a</mi></mrow></msub></math></span>) of 0.375 eV. Remarkably, the subsequent O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> dissociation into atomic species faces a higher activation barrier (<span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>a</mi></mrow></msub></math></span> = 1.604 eV), suggesting self-limiting oxidation behavior. Electronic structure analysis demonstrates that oxidation primarily modifies the valence bands of defective GeO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> ML through oxygen incorporation, while the conduction bands and electron effective mass recover to pristine-like characteristics. We further proved that the high-O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> pressure hinders the formation of the O vacancy, while high temperature increases the oxidation rate in GeO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> ML. These atomic-level insights not only advance our understanding of oxidation resistance in 2D oxides but also provide guidelines for developing stable GeO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-based nanoelectronic devices.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"69 ","pages":"Article 106648"},"PeriodicalIF":5.7,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144147239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adhesion mechanisms of molybdenum thin films for photovoltaics through ultraviolet ozone-assisted surface engineering","authors":"Fazliyana 'Izzati Za’abar ,&nbsp;Camellia Doroody ,&nbsp;Nurul Izzati Azman ,&nbsp;Mohd Shaparuddin Bahrudin ,&nbsp;Mohd Nazri Abd Rahman ,&nbsp;Nurul Affiqah Arzaee ,&nbsp;Mohamad Firdaus Mohamad Noh ,&nbsp;Puvaneswaran Chelvanathan ,&nbsp;Wan Sabeng Wan Adini ,&nbsp;Chau Chien Fat ,&nbsp;Hassan Mohamed ,&nbsp;Ahmad Wafi Mahmood Zuhdi","doi":"10.1016/j.surfin.2025.106768","DOIUrl":"10.1016/j.surfin.2025.106768","url":null,"abstract":"<div><div>This study investigates the effects of UVO₃ (ozone ultraviolet) treatment on the quality and performance of molybdenum (Mo) thin films for the application of Copper Indium Gallium Selenide (CIGS) solar cells, with a focus on optimizing substrate preparation. Mo thin films were sputtered onto soda lime glass (SLG) substrates treated with UVO₃. Results indicate significant improvements in mechanical, physicochemical, and electrical properties of Mo films. Mechanical adhesion tests revealed a 25 % increase in adhesion strength after a 5-minute UVO₃ treatment, achieving an optimal adhesion value of 5.2 N/cm², compared to 4.0 N/cm² on standard-cleaned substrates. However, prolonged UVO₃ exposure (15 min) led to a 12 % decrease in adhesion strength (4.6 N/cm²) due to over-cleaning and defect introduction. Field Emission Scanning Electron Microscopy (FESEM) revealed a substantial improvement in CIGS/Mo films quality on UVO₃-treated substrates, with a 19 % increase in average grain size (from 91.59 nm to 109.06 nm) and a 15 % increase in grain density, resulting in a more compact and homogeneous structure with reduced grain boundary scattering. Energy-dispersive X-ray (EDX) analysis confirmed the removal of contaminants, improving film quality further. Photovoltaic performance tests of CIGS devices fabricated on UVO₃-treated substrates demonstrated improved power conversion efficiency (PCE) for devices on treated substrates. Overall, a 10-minute UVO₃ treatment was identified as the optimal duration to enhance film quality without over-cleaning. These findings underscore the effectiveness of UVO₃ cleaning as a substrate preparation method, offering a promising approach for improving the CIGS solar cells in laboratory settings and potential scalability for industrial applications.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"69 ","pages":"Article 106768"},"PeriodicalIF":5.7,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169970","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanistic and theoretical investigation of acetaminophen adsorption on titanium-coated biochar: Statistical physics models and DFT insights","authors":"Ronaldo Antunes Funari Junior ,&nbsp;Ana Carolina Ferreira Piazzi Fuhr ,&nbsp;Fernando Machado Machado ,&nbsp;Marcos Leandro Silva Oliveira ,&nbsp;Luis Felipe Oliveira Silva ,&nbsp;Salah Knani ,&nbsp;Besma Graba ,&nbsp;Guilherme Luiz Dotto","doi":"10.1016/j.surfin.2025.106783","DOIUrl":"10.1016/j.surfin.2025.106783","url":null,"abstract":"<div><div>This study investigated acetaminophen removal using biochar from <em>Pinus elliottii</em> modified by titanium deposition under different conditions. The raw biochar was initially obtained, and then the magnetron sputtering technique was applied to deposit thin films of titanium on the biochar surface under different conditions. The effect of titanium deposition was evaluated by an integrated approach that included physicochemical characterization of the adsorbent materials, statistical physics modeling, and theoretical analysis by Density Functional Theory (DFT), allowing an in-depth understanding of the adsorption mechanism at the macroscopic and molecular levels. Models based on statistical physics indicated that the removal process occurs predominantly by physical adsorption (adsorption energy between 19.71 and 24.75 kJ mol⁻¹), with the formation of double layers and variations in the adsorption energy according to the metal deposition conditions. The steric parameters (<em>n</em> &gt; 0.5) revealed changes in the adsorption geometry, and the number of molecules adsorbed per site correlated with the titanium deposition conditions. DFT analysis showed electronegative regions in the O11 and O16 atoms with Condensed Double Descriptors (CDD = –0.0637 and –0.0511), associated with forming hydrogen bonds with the biochar. The distribution of the frontier orbitals showed a <em>HOMO-LUMO</em> gap of 5.24 eV, indicating the high electronic stability of the molecule. The results demonstrate that titanium deposition selectively modifies the adsorptive properties of biochar, interaction energies, and adsorption geometry.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"69 ","pages":"Article 106783"},"PeriodicalIF":5.7,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178549","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}