ACS Materials Au最新文献

{"title":"Reinforcement Learning for Chemical Ordering in Alloy Nanoparticles","authors":"Jonas Elsborg,&nbsp;Emma Lei Hovmand,&nbsp;Arghya Bhowmik","doi":"10.1021/acsmaterialsau.5c00224","DOIUrl":"10.1021/acsmaterialsau.5c00224","url":null,"abstract":"<p>We approach the searchfor optimal element ordering in bimetallicalloy nanoparticles (NPs) as a reinforcement learning (RL) problemand have built an RL agent that learns to perform such global optimizationusing the geometric graph representation of the NPs. To demonstratethe effectiveness, we train an RL agent to perform composition-conservingatomic swap actions on the icosahedral nanoparticle structure. Trainedonce on randomized Ag_XAu_309-X compositionsand orderings, the agent discovers previously established ground statestructure. We show that this optimization is robust to differentlyordered initializations of the same NP compositions. We also demonstratethat a trained policy can extrapolate effectively to NPs of unseensize. However, the efficacy is limited when multiple alloying elementsare involved. Our results demonstrate that RL with pretrained equivariantgraph encodings can navigate combinatorial ordering spaces at thenanoparticle scale, and offer a transferable optimization strategywith the potential to generalize across composition and reduce repeatedindividual search cost.</p>","PeriodicalId":29798,"journal":{"name":"ACS Materials Au","volume":"6 4","pages":"696–704"},"PeriodicalIF":9.1,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148424793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Low-Power Sputtered Cu2O Films with ∼70% Transmittance as a Possible Route toward Copper-Based p–n Junctions","authors":"María del Pilar Aguilar-Del-Valle,&nbsp;Ana Laura Pérez-Martínez,&nbsp;Angélica Carrillo-Verduzco,&nbsp;Jesús Rafael González-Parra,&nbsp;Alejandra López-Suárez,&nbsp;Luis Fernando Garrido-García,&nbsp;José Reyes-Gasga,&nbsp;Arturo Rodríguez-Gómez","doi":"10.1021/acsmaterialsau.5c00255","DOIUrl":"10.1021/acsmaterialsau.5c00255","url":null,"abstract":"<p>Developing stable copper-based transparent oxide semiconductors(TOSs) remains a scientific challenge, particularly via scalable processesthat enable straightforward tuning of optical absorption, sheet resistance,and carrier type (p- vs n-type). Here we present a simple and reproduciblemethodology combining direct current (DC) sputtering and a thermaltreatment to fabricate n-type copper-oxide TOS thin films. UltrathinCu layers deposited at 20 W in air and grown for 2–6 s on fusedsilica were converted by short-time annealing at 400 °C to single-phaseCu₂O, enabling systematic modulation of thickness (39–105nm) and average transmittance (69–45%, 400–700 nm).XPS confirmed a Cu- and O-dominated surface chemistry with no detectablenitrogen incorporation. The Cu 2p and Auger responses indicated aCu(I)-dominated chemical state, while the persistent high-binding-energyO 1s contribution after surface erosion was consistent with oxygen-relateddefective environments. Under our best-performing condition, the resultingCu₂O TOS exhibited an average transmittance of ∼70%, a resistivity of 34.2 Ω·cm, a sheet resistance of8.76 × 10⁶ Ω/□, and a high-resolutionHaacke figure of merit of Φ_{<em>H</em>–<em>HR</em>} = 0.1396, together with a bandgap of 2.2 eV andan electron concentration of 2.3 × 10¹⁶ cm^–3. Building on our previous report of p-type copper-oxide transparentfilms (Cryst. Growth Des. 2022), these n-type Cu₂O TOSsprovide the complementary material platform toward copper-based p–njunction architectures using straightforward processing. Beyond junction-enabledconcepts, the results offer a valuable proof of concept for stablen-type Cu₂O, with potential applications in defect studies,sensors, and optoelectronic prototypes where moderate transparencyand conductivity are acceptable.</p>","PeriodicalId":29798,"journal":{"name":"ACS Materials Au","volume":"6 4","pages":"747–766"},"PeriodicalIF":9.1,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148424798","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Gas Sorption Measurements in MOFs─A Tutorial for Beginners","authors":"Marzena Pander,&nbsp;Chiranjib Gogoi,&nbsp;Wojciech Bury","doi":"10.1021/acsmaterialsau.6c00063","DOIUrl":"10.1021/acsmaterialsau.6c00063","url":null,"abstract":"<p>Adsorption measurements belong to the primary characterizationtools used to determine the textural properties of porous solids suchas Brunauer–Emmett–Teller (BET) area, pore volume, andpore size distribution as well as to estimate the energy of host–guestinteractions. Accurate description of gas sorption in metal–organicframeworks (MOFs) is crucial for evaluating their performance andprovides key insights into textural properties such as adsorptioncapacity, pore volume, and pore size distribution. This tutorial paperaspires to provide a practical guide for graduate and undergraduatestudents, as well as researchers who are new to the field, on low-pressuregas adsorption measurements (up to atmospheric pressure). Key aspectssuch as sample preparation, activation strategies, adsorption measurementtechniques, data analysis, and reporting are discussed in detail.We believe that this Tutorial could serve as an entry-level teachingresource for gas sorption measurements in MOFs.</p>","PeriodicalId":29798,"journal":{"name":"ACS Materials Au","volume":"6 4","pages":"657–670"},"PeriodicalIF":9.1,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148424710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solid-State Reactive Processing of Al–Fe3O4 Nanothermites for In Situ Formation of Soft-Magnetic Fe Nanoparticles in an Aluminum Matrix","authors":"Md Jasim Uddin,&nbsp;Michael Lastovich,&nbsp;Fu-Yun Tsai,&nbsp;Aniruddha Malakar,&nbsp;Farhan Ishrak,&nbsp;Charles Perkins,&nbsp;Sourabh Saptarshi,&nbsp;Qiaofu Zhang,&nbsp;Manoj Mugale,&nbsp;Pankaj Kulkarni,&nbsp;Kumar Kandasamy,&nbsp;Tushar Borkar,&nbsp;Matthew J. Olszta,&nbsp;Bharat Gwalani","doi":"10.1021/acsmaterialsau.5c00250","DOIUrl":"10.1021/acsmaterialsau.5c00250","url":null,"abstract":"<p>We present a solid-state reactive processing (SSRP) routethatenables in situ formation and uniform dispersion of metallic Fe nanoparticleswithin an aluminum matrix through controlled nanothermitic reactions.Using friction-assisted plastic deformation of an Al–Mg alloyembedded with a small fraction (∼4 wt %) of Fe₃O₄ particles, localized heat and shear deformation promote concurrentmechanical mixing, thermal activation, and chemical reduction. Thereaction between Fe₃O₄ and Al/Mg produces Fecores encapsulated by MgO and Al₂O₃-rich shells,effectively suppressing the formation of brittle Fe–Al intermetallicsthat typically hinder Fe-reinforced Al systems. The resulting microstructureexhibits fine-scale dispersion of core–shell nanoparticlesand significant matrix refinement, leading to enhanced hardness andelectrical resistivity. This proof-of-concept demonstrates that multistimulicoupling during solid-state processing can activate in situ controlledthermite reactions at moderate temperatures, providing a new pathwayfor fabricating lightweight, multifunctional metal–oxide nanocomposites.</p>","PeriodicalId":29798,"journal":{"name":"ACS Materials Au","volume":"6 4","pages":"738–746"},"PeriodicalIF":9.1,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148424773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystallite Rotation Drives Strain Softening in Semicrystalline Polyethylene","authors":"Kyle Wm. Hall,&nbsp;Timothy W. Sirk,&nbsp;Wataru Shinoda,&nbsp;Michael L. Klein,&nbsp;K. Michael Salerno","doi":"10.1021/acsmaterialsau.6c00056","DOIUrl":"10.1021/acsmaterialsau.6c00056","url":null,"abstract":"<p>This work examines the response of semicrystalline polyethyleneunder triaxial strain. The Shinoda-DeVane-Klein (SDK) model of polyethylene(PE) was used in coarse-grained (CG) molecular dynamics (MD) simulationsof more than 2 × 10⁶ particles, representing morethan 2 × 10⁷ atoms and a volume of greater than 10⁵ nm³. For strains in the range of ϵ = 0.25–0.5,the stress was related to the overall orientation of the polymer backbonewith respect to the extension axis. However, at intermediate strains(ϵ = 0.05–0.3), where strain softening typically occurs,there were large variations in mechanical response as a result ofthe initial distribution of crystallite orientations. At intermediatestrains, both the compressive and tensile stress also depended stronglyon the initial distribution of crystallite orientations. The orientationdistribution also determined the onset of the strain-hardening regime.We found that, due to the inextensible nature of the crystallites,compressive stresses drove rotation for crystallites oriented awayfrom the extension axis, which in turn strongly decreased the tensilestress. Results from MD simulations suggested that, while spatialaveraging smooths the overall macroscopic response of semicrystallinesamples, intermediate scale or local stress imbalances due to crystalliterotation have a key role in driving strong local strain and potentiallyleading to plastic deformation like banding or cavitation.</p>","PeriodicalId":29798,"journal":{"name":"ACS Materials Au","volume":"6 4","pages":"872–879"},"PeriodicalIF":9.1,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148424633","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning the Composition of Spherical High-Density Lipoprotein-Like Nanoparticles Modulates in Vitro Function","authors":"Jacquelyn Trujillo,&nbsp;Aliakbar Mohammadlou,&nbsp;Khoi Le,&nbsp;Timothy Joel Feliciano,&nbsp;Jonathan S. Rink,&nbsp;Eric W. Roth,&nbsp;Vinayak P. Dravid,&nbsp;Kurt Lu,&nbsp;Robert Lavker,&nbsp;Han Peng,&nbsp;SonBinh T. Nguyen,&nbsp;C. Shad Thaxton","doi":"10.1021/acsmaterialsau.5c00241","DOIUrl":"10.1021/acsmaterialsau.5c00241","url":null,"abstract":"<p>High-density lipoprotein (HDL) cholesterol (HDL-C) levels have been associated with risk of atherosclerotic cardiovascular disease (ASCVD). Therapeutic interventions aimed at increasing HDL-C have largely failed to produce patient benefits in clinical trials. Thus, there has been a shift away from targeting HDL-C and a focus on better understanding HDL structure–function relationships. Because of the heterogeneity of natural HDLs, HDL mimetics with defined physicochemical properties provide a useful tool to study HDL function(s). Here, we report the design and in vitro characterization of spherical HDL-like nanoparticles (HDL NPs) incorporating organic core (oc) scaffolds to investigate how core composition and phospholipids influence HDL NP function. We synthesized six unique spherical oc-HDL NPs and confirmed the formation of nanoparticles ∼10–15 nm in diameter and with physical features consistent with native HDL. We identified an oc-HDL NP that exhibited superior cholesterol efflux capacity and anti-inflammatory function, providing insights into engineering HDL mimetics as effective therapies.</p>","PeriodicalId":29798,"journal":{"name":"ACS Materials Au","volume":"6 4","pages":"779–792"},"PeriodicalIF":9.1,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148666165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Alkaline Earth Niobates as New Photocatalysts: Interplay between Structure, Ferroelectric Nature, and Photocatalytic Activity","authors":"Guhananthan Arulprakash,&nbsp;Shanmugam Ramasamy,&nbsp;Vijayaraghavan R","doi":"10.1021/acsmaterialsau.6c00004","DOIUrl":"10.1021/acsmaterialsau.6c00004","url":null,"abstract":"<p>A series of alkaline earth niobates, ANb₂O₆ (A = Ba, Sr, and Ca), was synthesized with the aim of probingtheeffect of A-site alteration in columbite structures. The preparedmaterials were thoroughly characterized to understand the structural,morphological, and physicochemical properties. The Rietveld refinementand Raman spectroscopy reveal that CaNb₂O₆ (CNO)crystallizes into a regular columbite structure; however, SrNb₂O₆ (SNO) and BaNb₂O₆ (BNO)deviate from the columbite structure owing to their bigger A-siteions. The prepared products were utilized for the photocatalytic reductionof Cr⁶⁺ and the degradation of several types of antibiotics,like ciprofloxacin, doxycycline, and metronidazole. The photocatalyticactivity of the synthesized catalysts is in the order of SNO &gt;BNO&gt; CNO in all the pollutants. This can be attributed to the higherband gap and the lower rate of recombination in SNO. Additionally,these niobates exhibit ferroelectric behavior in the order of SNO&gt; BNO &gt; CNO. The projected density of states (PDOS) revealsa strongerp–d hybridization and higher empty d states, facilitating betterferroelectric behavior in SNO. This significantly lowers the chargerecombination rate and boosts its photocatalytic activity. Therefore,this study correlates photocatalytic activity with the intrinsic ferroelectricnature of these niobates and opens up the scope for exploring thesematerials as a new class of ferroelectric photocatalysts.</p>","PeriodicalId":29798,"journal":{"name":"ACS Materials Au","volume":"6 4","pages":"793–807"},"PeriodicalIF":9.1,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148424421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Magnetic Mesoporous γ-Fe2O3 Supports from Meso-MIL-88A via Controlled Oxidation–Reduction Pyrolysis: Enabling Recyclable Lipase Catalysis in Phospholipid Synthesis","authors":"Yuhan Li,&nbsp;Zhuoyang Du,&nbsp;Yongheng Shi,&nbsp;Zeqing Liu,&nbsp;Lingmei Dai,&nbsp;Dehua Liu,&nbsp;Wei Du","doi":"10.1021/acsmaterialsau.6c00039","DOIUrl":"10.1021/acsmaterialsau.6c00039","url":null,"abstract":"<p>Enzyme immobilization on solid supports enhances stabilityandreusability, yet nanoscale carriers such as metal–organic frameworks(MOFs) still face challenges in efficient recovery. While pyrolysiscan magnetize Fe-MOFs, conventional methods often compromise eitherenzyme activity or structural integrity. This study presents a rationaltwo-step oxidation–reduction (O–R) pyrolysis strategyto convert Meso-MIL-88A into a magnetically recyclable, mesoporousbiocatalyst support (O-R500). Unlike one-step carbonization, whichgenerates enzyme-incompatible Fe₃O₄, or carbonization-oxidationroutes that collapse the framework, our approach first transformsthe MOF into a robust α-Fe₂O₃ templatewhile preserving its morphology. Citric acid then acts as a mild,slow-releasing reductant, selectively producing a γ-Fe₂O₃-rich phase without damaging the mesostructure. Theresulting O-R500 exhibits well-defined mesopores (∼13 nm),sufficient magnetization (16 emu/g) for rapid separation, and a biocompatiblesurface that maintains the native conformation of immobilized <em>Candida antarctica</em> lipase B (CalB). In the synthesisof phosphatidyl EPA/DHA, CalB@O-R500 achieved 84.5% incorporationand retained 90.3% activity over five cycles, outperforming nonmagneticcounterparts. This work not only provides a high-performance magneticbiocatalyst but also establishes a generalizable design principlefor converting Fe-MOFs into structured, biocompatible, and functionallyintegrated carriers.</p>","PeriodicalId":29798,"journal":{"name":"ACS Materials Au","volume":"6 4","pages":"841–850"},"PeriodicalIF":9.1,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148424717","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic Multicomponent Nucleopeptide-Based Hydrogels: Harnessing DNA-Base Pairing and Electrostatic Complementarities","authors":"Tristan Giraud,&nbsp;Marine Koch,&nbsp;Paul Hoschtettler,&nbsp;Guillaume Pickaert,&nbsp;Marie-Christine Averlant-Petit,&nbsp;Loïc Stefan","doi":"10.1021/acsmaterialsau.5c00240","DOIUrl":"10.1021/acsmaterialsau.5c00240","url":null,"abstract":"<p>Hydrogels are everyday materials characterized by theirremarkableproperties, of bridging the gap between liquid and solid states. Whilemost hydrogels are traditionally formed from polymers, biomoleculescan also undergo gelation, as seen with proteins (e.g., collagen),enabling numerous applications. Peptide-based low-molecular-weighthydrogels (LMWHs), composed of amino acids, have emerged as innovativematerials with a broad range of biomedical and biotechnological applications,gaining commercial interest in the 2010s. However, natural peptidescomposed solely of proteinogenic amino acids present several drawbacks,requiring structural or chemical modifications to enhance their performance.Additionally, multicomponent approaches, which involve combining multiplecompounds to form hydrogels, have recently gained prominence as apromising strategy for developing more versatile and efficient systems.In this context, we explore emerging hybrid molecules, i.e., peptidesfunctionalized with DNA bases (i.e., adenine, thymine, guanine, andcytosine), known as nucleopeptides. These compounds have shown encouragingresults, yet much remains to be explored to unlock their full potential.In this study, we present a novel series of six (nucleo)peptides derivedfrom two distinct peptide sequences, Phe-Glu-Phe-Glu and Phe-Lys-Phe-Lys,negatively and positively charged at physiological pH, respectively,making them complementary in terms of electrostatic interactions.These peptides are functionalized with one of the four DNA nucleobases,introduced via a peptide nucleic acid (PNA) moiety. Thus, througha comprehensive multiscale systematic study, we report herein on theimpact of charge complementarity and/or nucleobase-pair complementarityon the mechanical and physicochemical properties of the resultingmulticomponent hydrogels (including gelation time, sol–geltransition temperature, stiffness, resistance to external stress,fibrillar network morphology, etc.). Then, the results highlight theundeniable potential of this approach, demonstrating that carefulselection of components allows the fine-tuning of hydrogel properties.Interestingly, our findings reveal unexpected behaviors, underscoringthe complexity of these bioinspired hybrid multicomponent systemswhile reinforcing their potential for the development of high-performanceand innovative supramolecular hydrogels.</p>","PeriodicalId":29798,"journal":{"name":"ACS Materials Au","volume":"6 4","pages":"716–728"},"PeriodicalIF":9.1,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148424759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phenolate-Rich Anionic Covalent Organic Frameworks with Engineered Reticular Microenvironments Enable Selective Dye Capture from Model Solutions and Real Textile Wastewater","authors":"Mika Nozaki,&nbsp;Tsukasa Irie,&nbsp;Kohki Sasaki,&nbsp;Saranya Sasikumar,&nbsp;Tokuhisa Kawawaki,&nbsp;Hemalatha Maricherla,&nbsp;Mahesh Kumar Ravva,&nbsp;Yu Zhao,&nbsp;Saikat Das,&nbsp;Yuichi Negishi","doi":"10.1021/acsmaterialsau.6c00055","DOIUrl":"10.1021/acsmaterialsau.6c00055","url":null,"abstract":"<p>Cationic dyes persist in water not because they are hardto recognize,but because most adsorbents cannot engineer the right electrostaticmicroenvironments without sacrificing crystallinity, porosity, orrecyclability. Here, we encode phenolate-rich anionic pockets intothe pore walls of two π-conjugated 2D covalent organic frameworks,TU-331 and TU-332, constructed by symmetry-matched Schiff-base reticulationof 2,4-dihydroxybenzene-1,3,5-tricarbaldehyde with <em>C</em>₃-symmetric triamine linkers. The resulting honeycomblattices exhibit permanent microporosity while presenting oxygen-rich,negatively polarized interfaces that preferentially bind aromaticcations. TU-331 delivers rapid and high-capacity uptake of basic green1 and methylene blue (<em>q</em>_max = 302.7 and280.0 mg g^–1), far exceeding adsorption of sulfonatedazo anions. Zeta-potential and pH studies reveal electrostatic amplificationof binding under basic conditions, enabling efficient regenerationwith ∼99.5% capacity retention after five cycles. Importantly,TU-331 decolorizes authentic multicomponent textile dyeing effluentsfrom a commercial facility, demonstrating function under viscosity-and additive-rich industrial matrices. Density functional theory (DFT)and symmetry-adapted perturbation theory (SAPT) analyses quantifythe selectivity origin: strongly favorable binding for cationic dyes(∼−140 kcal mol^–1), dominated by Coulombicattraction and dispersion-driven π stacking, versus unfavorableassociation for anionic dyes. These results establish reticular microenvironmentdesign as a blueprint for charge-selective dye capture in real wastewater.</p>","PeriodicalId":29798,"journal":{"name":"ACS Materials Au","volume":"6 4","pages":"880–895"},"PeriodicalIF":9.1,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148424785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}