Materials Chemistry and Physics最新文献

{"title":"High-efficiency thermoelectric performance of X2YN2 (X = Zr, Hf; YS, Se) Zintl phases: A first-principles study","authors":"Łukasz Szeleszczuk ,&nbsp;Katarzyna Mądra-Gackowska ,&nbsp;Marcin Gackowski","doi":"10.1016/j.matchemphys.2026.132115","DOIUrl":"10.1016/j.matchemphys.2026.132115","url":null,"abstract":"<div><div>This study presents a first-principles investigation of the structural, electronic, mechanical, thermal, and thermoelectric properties of <em>X</em>₂<em>Y</em>N₂ (<em>X</em> = Zr, Hf; <em>Y</em><img>S, Se) Zintl phase compounds. Structural and mechanical characteristics were evaluated using the GGA-PBE functional, while the electronic and transport properties were calculated with the hybrid HSE06 functional. Each compound crystallizes with trigonal crystal structure (space group P <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></mrow></math></span> 1). Negative formation energies, positive phonon frequencies, and compliance with the Born stability criteria confirm the structural, thermodynamic, and mechanical stability of these compounds. They exhibit indirect semiconducting behavior with HSE06 band gap of 1.313 eV (Zr₂SN₂), 1.078 eV (Zr₂SeN₂) and 1.610 eV (Hf₂SN₂) and are dominated by <em>p</em>-<em>d</em> orbital interactions. Charge density and projected density of states (PDOS) analyses reveal a gradual transition from ionic to covalent bonding, with Hf₂SeN₂ showing the strongest covalent character. The alloys of Zr₂SN₂ and Zr₂SeN₂ are brittle and Hf₂SeN₂ is ductile and they are all anisotropic elastic. Thermal measurements indicate that Zr₂SN₂ exhibits the largest Debye temperature and thermal conductivity, and Se based compounds exhibit greater anharmonicity. Thermoelectric calculations show that Zr₂SN₂ achieves a ZT of 0.84 at 300 K and 2.09 at 1000 K, Zr₂SeN₂ increases from 0.94 at 300 K to 2.21 at 1000 K, and Hf₂SeN₂ rises from 0.93 at 300 K to 2.44 at 1000 K. These results highlight the promising thermoelectric performance of these materials not only at elevated temperatures but also under room-temperature conditions, suggesting their potential for both mid and high temperature thermoelectric applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132115"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025546","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unraveling the superior HER catalysis of Sr2VO3@Au: Electrochemical, structural, and stability studies","authors":"Kasthuri Natarajan ,&nbsp;Arul Velusamy ,&nbsp;Senthil Kumaran Kandasamy ,&nbsp;Sumathi Paramasivam ,&nbsp;Lakshmikandhan Kannaiyan ,&nbsp;Avuliya Saral Abdul Kadar ,&nbsp;Seenan Jayakumar ,&nbsp;Chandrasekaran Pitchai","doi":"10.1016/j.matchemphys.2026.132085","DOIUrl":"10.1016/j.matchemphys.2026.132085","url":null,"abstract":"<div><div>In this study, we present the hydrothermal synthesis of Sr₂VO₃ and its doped variants Sr₂VO₃–Au, Sr₂VO₃–Al, and Sr₂VO₃–Zn as promising electrocatalysts for the hydrogen evolution reaction (HER). The crystalline nature, surface morphology and elemental composition of the synthesized materials were analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS). Their electrocatalytic performances were systematically assessed through linear sweep voltammetry (LSV), Tafel slope analysis, electrochemical impedance spectroscopy (EIS), and chronopotentiometry to evaluate HER activity, kinetics, charge-transfer resistance, and long-term stability, respectively. Among all the samples, Sr₂VO₃–Au exhibited superior HER performance, delivering the lowest overpotential of 116 mV at a current density of 10 mA cm⁻² and a Tafel slope of 68 mV dec⁻¹. The enhanced performance of Sr₂VO₃–Au was also superior to both pristine Ni-foam and undoped Sr₂VO₃, confirming the beneficial role of Au incorporation. These results highlight the beneficial role of Au doping, which enhances electrical conductivity, modifies the electronic structure, and increases the density of active sites. Overall, this work provides insight into the effect of elemental doping on Sr₂VO₃ and demonstrates a scalable, cost-effective pathway for designing durable electrocatalysts suitable for practical hydrogen production.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132085"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Robust hydrophilic modification of polytetrafluoroethylene hollow fiber membrane with an amphipathic terpolymer for improved permeability and fouling resistance","authors":"Jiaxuan Xu ,&nbsp;Xiaoduan Li ,&nbsp;Zhen Cao ,&nbsp;Zhaofeng Liu ,&nbsp;Wei Sun ,&nbsp;Qiang Guo ,&nbsp;Man Zhao ,&nbsp;Jiawei Tang ,&nbsp;Yixiang Bao ,&nbsp;Jian Wang ,&nbsp;Zhaokui Li ,&nbsp;Xi Wu ,&nbsp;Xiaotai Zhang","doi":"10.1016/j.matchemphys.2026.132135","DOIUrl":"10.1016/j.matchemphys.2026.132135","url":null,"abstract":"<div><div>Polytetrafluoroethylene (PTFE) membranes have been widely employed in wastewater treatment and biochemical industry, due to its superior physicochemical and mechanical stability. However, the intrinsic strong hydrophobicity of PTFE matrix results in inferior water permeability and severe membrane fouling in practical operation. Although the hydrophilic modification is considered as an effective strategy to settle the drawback, the introduction of a robust hydrophilic coating on the non-stick PTFE substrate is still a great challenge. This work was dedicated to customizing a hydrophilic PTFE hollow fiber membrane with a commercialized amphipathic terpolymer, poly(vinyl butyral-<em>co</em>-vinyl alcohol-<em>co</em>-vinyl acetate) (PVA-TP). Based on the successive acidic hydrolysis/glutaraldehyde (GA)-crosslinking and alkaline hydrolysis, a hydrophilic network was constructed and physically wrapped on the nano-fibrils and nodes of PTFE membrane. The pore size of PTFE membrane was almost maintained after modification. Due to the enhanced hydrophilicity (water contact angle∼30°), the water flux of modified membrane was nearly triple that of the pristine, and the resistance against bovine serum albumin (BSA) and humic acid (HA) was improved. Moreover, the hydrophilic network presented excellent stability in acidic, alkaline, and oxidative environment. Given the simplicity and robustness, this work provided a promising hydrophilic tactics for PTFE membrane in wastewater treatment.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132135"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Microstructural characterization and multi-physics simulation of bio-based modular coatings for carbon capture and electromagnetic shielding: Correlation of SEM analysis with functional performance","authors":"Asgar Hosseinnezhad,&nbsp;Hadi Sabri","doi":"10.1016/j.matchemphys.2026.132083","DOIUrl":"10.1016/j.matchemphys.2026.132083","url":null,"abstract":"<div><div>This study presents an integrated experimental–numerical approach to elucidate the structure–function relationships in bio-based modular coatings (BMCs) designed for atmospheric CO₂ capture and electromagnetic radiation (EMR) shielding. BMC samples were fabricated using renewable biopolymer matrices, mineral fillers, conductive additives, and immobilized Chlorella vulgaris and <em>Synechococcus elongatus</em>. High-resolution field-emission scanning electron microscopy (FE-SEM) revealed a hierarchical porous architecture, uniform microorganism distribution, and well-dispersed conductive networks. Microstructural parameters extracted from SEM images informed multiphysics simulations of CO₂ diffusion, thermal regulation, and EMR attenuation. Simulated CO₂ uptake rates (1.74–2.21 g m⁻²·day⁻¹) closely matched experimental values, with pore connectivity strongly correlating with capture efficiency (r = 0.87). Thermal simulations and infrared thermography confirmed surface temperature reductions of up to 3.1 °C under peak summer conditions. Frequency-domain simulations and ASTM D4935-18 measurements demonstrated average shielding effectiveness of ∼21.5 dB, peaking at 24.8 dB at 2.4 GHz, with conductive network continuity correlating strongly with EMR attenuation (r = 0.91). The combined SEM–simulation methodology provides mechanistic insights into how microstructural design governs multifunctional performance, offering a pathway for optimizing sustainable façade coatings. While scalability is promising, long-term durability remains to be validated. As a practical demonstration, the methodology was applied to façade panels tested under real outdoor conditions, confirming reproducibility of CO₂ capture and shielding performance.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132083"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural & electrochemical advancements in Ho3+ - Doped TiO2 for ultrasensitive, interference -free dopamine detection","authors":"K. Ponnazhagan ,&nbsp;Jayanthi R ,&nbsp;Lulup Kumar Sahoo ,&nbsp;J. Deepak ,&nbsp;Nandini Robin Nadar ,&nbsp;S.C. Sharma ,&nbsp;Subrat Kumar Tripathy ,&nbsp;B.R. Radha Krushna ,&nbsp;I.S. Pruthviraj ,&nbsp;Lambodaran Ganesan ,&nbsp;Sindhya K.S. ,&nbsp;H. Nagabhushana ,&nbsp;Divya Vijayalakshmi Dharmarajan","doi":"10.1016/j.matchemphys.2026.132116","DOIUrl":"10.1016/j.matchemphys.2026.132116","url":null,"abstract":"<div><div>Accurate dopamine detection is essential due to its critical role in motor function, emotional regulation, and neurological health. In this study, an electrochemical sensor was fabricated using holmium-doped titanium dioxide (Ho–TiO₂, HTO) synthesized via a simple, cost-effective combustion method. Structural characterization confirmed successful Ho³⁺ ion incorporation, enhancing electron transfer and surface activity through oxygen vacancy formation. The HTO-modified carbon paste electrode (HTO-ME) exhibited a significantly larger electroactive surface area (0.103 cm²) compared to the unmodified electrode (0.028 cm²), resulting in improved redox performance. Electrochemical analysis revealed excellent sensitivity, linearity (R² = 0.999), a low detection limit (0.1095 μM), and quantification limit (0.365 μM) at optimal pH 7.0. Selectivity tests showed high accuracy (R² = 0.99), and scan-rate studies indicated a diffusion-controlled process. The electrode maintained 91.17 % of its initial signal over repeated cycles and demonstrated strong repeatability (RSD = 1.55 %) and reproducibility (RSD = 1.66 %). It also allowed simultaneous detection of dopamine and uric acid with negligible interference (R² = 0.99). In real sample analysis using dopamine injection solutions, the sensor achieved an average recovery of 91.6 %, highlighting its potential for clinical and diagnostic use.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132116"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Extraction of niobium from low-grade niobium tailings by molten oxide electrolysis","authors":"Xu Zhang ,&nbsp;Zengwu Zhao ,&nbsp;Liqi Zhang ,&nbsp;Bowen Huang ,&nbsp;Yusheng Yang","doi":"10.1016/j.matchemphys.2026.132092","DOIUrl":"10.1016/j.matchemphys.2026.132092","url":null,"abstract":"<div><div>Numerous undeveloped and underutilized niobium deposits are located inside Bayan Obo's tailings. Niobium is challenging to extract from low-grade niobium slag using traditional methods. In this work, molten oxide electrolysis was used to prepare metallic niobium and niobium-iron alloys. Our findings reveal that the reduction of Nb(V) on a tungsten electrode operates through a two-step, five-electron transfer process: Nb(V) → Nb(II) and Nb(II) → Nb(0). Meanwhile, on an solid iron electrode, the reduction follows a three-step process: Nb(V) → Nb(IV), Nb(IV) → Nb(II) and Nb(II) → Nb(0). In the co-deposition approach, Fe(III) is first deposited on the tungsten electrode to form a Fe film through the reaction Fe(III) + 3e → Fe(0). Subsequently, Nb(V) is reduced on this iron film, yielding NbFe intermetallic compounds. Additionally, we examined the transport and diffusion rates of Nb ions as they transition to Nb(0) on inert tungsten, solid iron, and during co-deposition. The results highlight that the co-deposition method yields FeNb and Fe₂Nb alloys that are easier to separate and demonstrate superior diffusivity, with <em>D</em>_{<em>Nb(II)</em>} measured at 1.80 × 10⁻⁵ cm² s⁻¹ during the reduction process. This research highlights a promising pathway toward enhancing niobium production and utilization in high-demand industries.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132092"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080370","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hierarchical ZnS/MXene microspheres as efficient electrodes for energy storage devices","authors":"Muti ul Mannan Shah ,&nbsp;Abdul Shakoor ,&nbsp;Waseem Abbas ,&nbsp;Muhammad Hashim ,&nbsp;Muhammad Bilal ,&nbsp;Muhammad Ehsan Mazhar ,&nbsp;Shahid Atiq ,&nbsp;Sami Allah ,&nbsp;Imran Shakir ,&nbsp;Muhammad Yahya Haroon ,&nbsp;Latif Ullah Khan ,&nbsp;Muhammad Junaid ,&nbsp;Farooq Ahmad","doi":"10.1016/j.matchemphys.2026.132108","DOIUrl":"10.1016/j.matchemphys.2026.132108","url":null,"abstract":"<div><div>This work introduces hydrothermally synthesized pure ZnS and ZnS/MXene-based composite as electrode materials for supercapacitors to enhance their electrochemical properties. X-ray diffraction (XRD) analysis indicated that both ZnS and ZnS/MXene-based material possess high phase purity and crystallinity. Scanning Electron Microscopy (SEM) confirmed that the MXene substrate was porous with evenly dispersed spherical ZnS micro spheres. Transmission electron microscopy (TEM), selected area electron microscopy (SEAD), and HRTEM unveiled the in-depth morphological and crystallographic attributes of the composite sample. Additionally, X-ray photoelectron spectroscopy (XPS) verified the presence and variety of oxidation states in each component of both samples. Electrochemical tests showed that ZnS/MXene-based composite electrodes exhibited enhanced electrochemical efficiency in comparison to pure ZnS electrodes, attaining a maximum specific capacitance value of 2495.07 F/g at 10 mV/s. Such a composite also exhibited improved power density (1500 W/kg) and energy density (129.11 Wh/kg) at 3 A/g. The stability test of ZnS/MXene resulted in a retained capacitance of approximately 95.20 % after 2000 GCD cycles with a 3 A/g current density. The composite material demonstrated excellent ionic conductivity (0.0698 S/cm), very low charge transfer resistance (0.094 Ω), and a transference number of 0.82 for anions. Based on these results, ZnS/MXene-based composite electrodes are proposed as advanced electrode materials for high-performance supercapacitors.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132108"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080371","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Harnessing Sm/PAA-CuFe2O4 nanostructures for synergistic catalytic and bioactivity: A computationally-guided approach","authors":"Amna Seher ,&nbsp;Muhammad Imran ,&nbsp;Iram Shahzadi ,&nbsp;Sawaira Moeen ,&nbsp;Anwar Ul-Hamid ,&nbsp;Norah A. Albassami ,&nbsp;Sarmad Frogh Arshad ,&nbsp;Muhammad Ikram","doi":"10.1016/j.matchemphys.2026.132091","DOIUrl":"10.1016/j.matchemphys.2026.132091","url":null,"abstract":"<div><div>In this work, a co-precipitation approach was used to synthesize CuFe₂O₄ NSs (copper ferrite nanostructures) doped with different concentrations of samarium (Sm) and a fixed amount of polyacrylic acid (PAA). This study aimed to examine the effect of doping agents (Sm and PAA) on the degradation potency and antibacterial ability of CuFe₂O₄ NSs. Sm and capping agent (PAA) were added to CuFe₂O₄ as they improved the crystalinity, enhanced the stability and restricts the recomibination of exicitons by decreasing the bandgap energy of NSs. PAA functional groups (-COOH) offers additional active sites, while Sm provides additional energy levels to improve the charge transfer activities for the catalytic reduction of rhodamine B dye (RhB) and antibacterial behaviour against <em>Staphylococcus aureus</em> (<em>S. aureus</em>). Moreover, prepared catalysts were characterized optically, structurally, and morphologically. 4 wt % Sm/PAA-doped CuFe₂O₄ demonstrated the maximum reduction (94.8 %) of RhB in a neutral environment and inhibitory zone (11.35 mm) against <em>S. aureus</em>. The microbicidal efficacy of Sm/PAA-doped CuFe₂O₄ against <em>S. aureus</em> DNA gyrase was elucidated using molecular docking research, indicating these NCs as DNA gyrase_{<em>S. aureus</em>} inhibitors.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132091"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080374","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correlation between heat treatment, microstructure, and mechanical properties of selective laser melted Co–Cr–Mo–W alloy","authors":"Alireza Derakhshi ,&nbsp;Farhad Emdadi Derabi ,&nbsp;Mostafa Aghazadeh Ghomi ,&nbsp;Md Saad Patel ,&nbsp;Faseeulla Khan Mohammad ,&nbsp;Akbar Heidarzadeh","doi":"10.1016/j.matchemphys.2026.132139","DOIUrl":"10.1016/j.matchemphys.2026.132139","url":null,"abstract":"<div><div>Selective laser melting (SLM) facilitates the production of Co–Cr–Mo–W alloys with intricate geometries. However, the rapid solidification characteristic of the method results in microstructural heterogeneity that limits its mechanical and tribological reliability. This study systematically examines the impact of various post-processing heat treatments on phase evolution, carbide precipitation, and the performance of an SLM fabricated Co–Cr–Mo–W alloy. Solution treatment, single-stage aging, double-stage aging, and direct aging were utilized to alter solute redistribution and precipitate morphology. The as fabricated alloy, distinguished by a refined cellular microstructure with elements segregation displayed a strength of 1228 MPa with a ductility of 17.5 % and poor wear resistance. Heat treatment modified the equilibrium between γ and ε phases and facilitated the development of M₆C and M₂₃C₆ carbides, resulting in significant alterations in microstructure and wear performance. The direct aging at 980 °C resulted in a dense array of fine, well anchored precipitates that displayed a hardness of 557 HV and tensile strength of 1424 ± 28.48 MPa, while preserving acceptable ductility (7.9 ± 0.15 %), and concurrently achieved the lowest coefficient of friction of about 0.17. Conversely, multi-stage aging improved chemical homogeneity but produced relatively coarser precipitates, diminishing strengthening efficacy and facilitating particle pull out during wear. The findings establish a distinct structure-property correlation, indicating that heat treatment provides a streamlined and efficient method to enhance the mechanical integrity and surface durability of SLM Co–Cr–Mo–W alloys for diverse applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132139"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The effect of the pore structure and N-functional groups of COFs on CO2 adsorption: A simulation study","authors":"Zeyu Wang ,&nbsp;Jiaxin Wang ,&nbsp;Ying Liu ,&nbsp;Yunlan Sun ,&nbsp;Baozhong Zhu","doi":"10.1016/j.matchemphys.2026.132153","DOIUrl":"10.1016/j.matchemphys.2026.132153","url":null,"abstract":"<div><div>Direct air capture (DAC) adsorbents of CO₂ face the challenges of large adsorption capacity and high adsorption selectivity. Covalent organic frameworks (COFs) are promising for CO₂ capture due to high surface area, ordered porous structures, and tunable chemical modification. The CO₂ adsorption capacity of COFs in complex atmospheres was systematically investigated using three simulation methods. Firstly, the adsorption isotherms of CO₂ on COF-1, COF-5, and TpPa-1 were investigated by using Grand Canonical Monte Carlo (GCMC) simulations. Among them, COF-1 demonstrated the highest CO₂ capacity (2.97 mmol/g), followed by COF-5 (0.45 mmol/g) and TpPa-1 (0.37 mmol/g). Secondly, the diffusion rate of CO₂ in COFs was compared by Molecular dynamics (MD) simulations. COF-1 had the highest diffusion coefficient of 8.3 × 10⁻⁵ cm²/s. This indicated that the adsorption performance and diffusion rate were primarily influenced by the pore structure. Thirdly, the CO₂ adsorption features of COF-1 modified with nitrogen-containing groups (-CN, –NH₂, –NH) were explored by the density functional theory (DFT) method. COF-1-CN had the highest adsorption capacity, which was 1.19 times larger than that of COF-1. Moreover, the adsorption selectivity of COF-1-CN for the CO₂/H₂O atmosphere increased by 20% at 101 kPa compared to COF-1. This was because nitrogen groups increased the polarity and electron density of the COF-1-CN, which further enhanced the interactions between CO₂ and optimized the pore structure. These findings highlight the role of porous structure and surface properties in designing advanced COF-based CO₂ adsorbents.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132153"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}