ACS Applied Materials & Interfaces最新文献

{"title":"Efficient and Stable Red QLEDs via 4-TBP-Doped Hole Transport Layer Engineering","authors":"Renjie Xiang,&nbsp;Tianshuo Zhang,&nbsp;Zurong Huang,&nbsp;Xinyu Wang,&nbsp;Ziming Zhou,&nbsp;Dexia Zhou,&nbsp;Zhaobing Tang,&nbsp;Siqi Jia,&nbsp;Jie Lin,&nbsp;Lishuang Wang,&nbsp;Xiao Wei Sun","doi":"10.1021/acsami.6c16350","DOIUrl":"10.1021/acsami.6c16350","url":null,"abstract":"<p>The insufficient charge carrier mobility in the hole transport layer (HTL) and the energy level mismatch with the emissive layer have long been critical factors limiting the electroluminescence performance and carrier balance of quantum dot light-emitting diodes (QLEDs). To address this issue, we employed 4-<em>tert</em>-butylpyridine (4-TBP) as a dopant in poly[(9,9-dioctylfluorenyl-2,7-diyl)-<em>co</em>-(4,4′-(<em>N</em>-(4-<em>sec</em>-butylphenyl)diphenylamine))] (TFB) as the HTL. By modulating the highest occupied molecular orbital energy level of TFB and enhancing the hole mobility, 4-TBP doping effectively reduces the hole injection barrier and suppresses interfacial charge accumulation. The optimized TFB:4-TBP HTL significantly improves hole injection efficiency in red QLEDs, leading to a decrease in turn-on voltage from 1.74 V to 1.65 V and an increase in external quantum efficiency (EQE) from 22.21 to 26.47%. Moreover, at an initial luminance of 1000 cd m^–2, the QLED with the TFB:4-TBP HTL reaches a T₉₅ operational lifetime of 11,708.67 h, which is 2.4 times longer than that of the undoped one. 1.22- and 1.37-fold improvements in EQE_max are obtained for green and blue QLEDs, respectively. This strategy demonstrates that 4-TBP doping, combined with interface engineering, provides an effective method to achieve efficient and stable hole transport, offering new insights for carrier balance control in solution-processed QLEDs.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":"18 44","pages":"61588–61598"},"PeriodicalIF":7.8,"publicationDate":"2026-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149293081","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":"Analog Spin–Orbit Torque Switching in Vertically Graded Pt/Co–Re Heterostructures for Neuromorphic Computing","authors":"Jiyoung Lee,&nbsp;Seunghwa Hyun,&nbsp;Han Sol Kim,&nbsp;Seok In Yoon,&nbsp;Jin Seo Lee,&nbsp;Jongsun Park,&nbsp;Young Keun Kim","doi":"10.1021/acsami.6c15987","DOIUrl":"10.1021/acsami.6c15987","url":null,"abstract":"<p>Achieving gradual, analog magnetization switching in spin–orbit torque (SOT) devices is essential for neuromorphic computing. In perpendicular magnetic anisotropy (PMA)-based SOT devices, gradual switching can arise from domain nucleation, domain-wall propagation, and pinning, and controlling it through materials design remains a key goal. This study demonstrates that a vertically graded cobalt (Co)–rhenium (Re) alloy region, formed through a simple Co/Re multilayer design, enables analog SOT switching in Pt/Co–Re heterostructures. Microstructural and compositional analyses confirm that annealing transforms the discrete multilayer into a depth-dependent alloy with tunable gradient direction and magnitude, controlled by adjusting the Re layer thickness distribution. Increasing the Co/Re bilayer repetition number up to 3 yields a pronounced sigmoid-like transfer characteristic plausibly explained by the sequential reversal of sub-regions with distributed local switching thresholds, with only a small change in the effective PMA energy. We demonstrate stable, bidirectional long-term potentiation and depression under repeated pulse stimulation across Re compositions of 30–70%. System-level validation using a multilayer perceptron on MNIST (modified National Institute of Standards and Technology) Digits, Fashion-MNIST, and MNIST Characters datasets shows test accuracies within 1.21 percentage points of the ideal sigmoid baseline, with MNIST Digits accuracy varying by 0.24 percentage points across the full compositional range.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":"18 44","pages":"60979–60989"},"PeriodicalIF":7.8,"publicationDate":"2026-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149304443","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":"Engineered Probiotics with Pb-Binding Enhanced Curli Nanofibers for Oral Lead Elimination","authors":"Jinyun Hong,&nbsp;Bochuan Yuan,&nbsp;Hanxiao Feng,&nbsp;Yuanyuan Song,&nbsp;Zhangyu Li,&nbsp;Ke Wang,&nbsp;Minting Wang,&nbsp;Hui Peng,&nbsp;Yiguang Jin","doi":"10.1021/acsami.6c13433","DOIUrl":"10.1021/acsami.6c13433","url":null,"abstract":"<p>Lead poisoning remains a persistent global health challenge. Current small-molecule chelation therapies for lead poisoning cause systemic side effects due to non-specific metal depletion. Here, we propose an “affinity-selectivity-safety” strategy using a living biointerface in which the probiotic is programmed to overexpress customized curli nanofibers. The high-affinity Pb-binding protein PbrR was anchored onto the cell surface of <em>Escherichia coli</em> Nissle 1917 (EcN) via fusion to the curli nanofiber subunit CsgA and presented within the extracellular self-assembled curli network. After induction, EcN^C-P overexpresses the C-P fusion protein, which self-assembles into a dense and stable network of PbrR-functionalized curli nanofibers on the bacterial surface, without impairing bacterial viability, intestinal transit properties, or intrinsic probiotic functions. The engineered probiotics exhibited an exceptional Pb²⁺ binding capacity of up to 70 mg·g^–1 biomass and preferential Pb selectivity over essential metals under competitive conditions. The curli-displayed PbrR provides an array of multidentate Pb²⁺-chelating sites, endowing the living material with an ultrahigh lead adsorption capacity. Orally ingested EcN^C-P was completely excreted within 12 h, ensuring biosafety. In an acute oral Pb exposure mouse model, EcN^C-P-based living materials achieved better efficacy than orally administered DTPA under the same dosing condition, reducing blood Pb levels by ∼30% and increasing fecal Pb excretion by ∼1.2-fold. Therapeutic supplementation of the probiotics promoted fecal lead excretion and markedly decreased tissue lead burdens and was associated with alleviated intestinal inflammation and altered gut microbiota composition. No systemic toxicity or adverse effects were observed with single high-dose use. This surface-anchored customized curli nanofiber probiotic integrates high-affinity lead chelation with the bioactivities of a living biointerface, offering a safe, oral, and programmable platform for the holistic management of lead poisoning.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":"18 44","pages":"60467–60483"},"PeriodicalIF":7.8,"publicationDate":"2026-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149050073","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":"Machine-Learning-Driven Simulations of Hyperthermal Atomic Oxygen Impacts on (0001) Al2O3 for Low-Altitude Satellite Design","authors":"Nico Segreto,&nbsp;Jovan Boskovic,&nbsp;Andrea Beck,&nbsp;Johannes Kästner","doi":"10.1021/acsami.6c14110","DOIUrl":"10.1021/acsami.6c14110","url":null,"abstract":"<p>In Very Low Earth Orbit (VLEO), spacecraft encounter residual atmosphere primarily composed of atomic oxygen (AO). The drag and operational lifetime of these spacecraft are determined by the interaction between AO and the surface, which for aluminum is a passivation layer of Al₂O₃. We present a blueprint for developing machine-learned interatomic potentials for reactive gas-surface systems. Gaussian-Moment Neural Networks, implemented in <span>apax</span>, are trained using an active learning workflow that incorporates a spin-state switching scheme. This approach accounts for the triplet-to-singlet transition that AO undergoes upon adsorption, a process usually neglected in machine-learned potential studies. This methodology enables the simulation of thousands of hyperthermal impacts on (0001) Al₂O₃ at orbital velocity with near-first-principles accuracy for systems four times larger and four orders of magnitude cheaper than ab initio molecular dynamics. Alumina is not an inert surface. Most impacting atoms adsorb rather than reflect, and with continuous exposure, the surface reaches a dynamic steady state where ∼14% of the binding sites are occupied. The surface remains intact. Atoms desorb primarily as O₂ formed by recombination, indicating that surface chemistry, rather than simple scattering, governs the energy transfer during impact. Conventional spacecraft drag models assume that impacting atoms desorb thermally in equilibrium with the surface. Our findings demonstrate that this assumption is invalid for alumina. We determine an energy accommodation coefficient of 0.61, which is lower than the 0.82 to 1.0 range measured on actual spacecraft surfaces. This discrepancy quantifies the effect of technical surface roughness. When scaling the simulated momentum transfer to the European Space Agency’s GOCE satellite, the measured reentry drag force is reproduced within a factor of 1.8. Since an atomically smooth surface still exhibits strong energy accommodation through chemical bond formation, effective drag reduction in VLEO requires materials that are both atomically smooth and chemically inert.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":"18 44","pages":"61513–61530"},"PeriodicalIF":7.8,"publicationDate":"2026-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149134025","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":"Apparent versus Cross-Validated Selectivity in Seawater Electrolysis: Linking Product Analysis to Catalyst–Electrolyte Interface Dynamics","authors":"Gisang Park,&nbsp;Joon Yong Park,&nbsp;Amit Kumar Bera,&nbsp;Ho Jeong Kim,&nbsp;Ki Min Nam","doi":"10.1021/acsami.6c18209","DOIUrl":"10.1021/acsami.6c18209","url":null,"abstract":"<p>Selectivity in seawater electrolysis is commonly evaluated by comparing the oxygen evolution reaction (OER) and chlorine evolution reaction (CER). However, the products measured after electrolysis do not always directly represent those initially formed at the catalyst–electrolyte interface. Chlorine generated at the anode can partition between the gas and liquid phases and interconvert among Cl₂, HOCl, and OCl^– depending on pH, reaction time, and mass transport, while further oxidation can produce more highly oxidized oxychlorine species such as chlorate and perchlorate. At the same time, catalyst reconstruction, corrosion, and dissolution can alter the active surface and contribute to currents that are not associated with the measured products. In this Review, we examine the major analytical methods used to evaluate OER/CER selectivity, including gas chromatography, ion chromatography, iodometric and <em>N</em>,<em>N</em>-diethyl-<em>p</em>-phenylenediamine (DPD) assays, rotating ring–disk electrodes, and complementary electrochemical and operando techniques. We discuss what each method actually measures, its major limitations, and the experimental conditions required for reliable Faradaic-efficiency determination. We then distinguish apparent selectivity, obtained from limited or individual product measurements, from cross-validated selectivity, established by complementary gas- and liquid-phase product analyses together with pH, mass-balance, and catalyst-stability measurements. Based on these considerations, we propose a tiered evidence framework for evaluating and reporting OER/CER selectivity. Integrating product analysis with time-resolved characterization of the catalyst–electrolyte interface will provide a more reliable basis for understanding structure–selectivity relationships and for evaluating seawater electrolysis catalysts under realistic operating conditions.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":"18 44","pages":"60399–60417"},"PeriodicalIF":7.8,"publicationDate":"2026-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149190096","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":"Multifunctional Integration in Aerogels: Recent Progress and Prospects in Simultaneous Thermal Insulation and Microwave Absorption","authors":"Le Chen,&nbsp;Yuxin Gui,&nbsp;Wang Zhan,&nbsp;Xianfeng Meng,&nbsp;Qinghong Kong,&nbsp;Lingling Tang,&nbsp;Qingwu Zhang,&nbsp;Juncheng Jiang","doi":"10.1021/acsami.6c17847","DOIUrl":"10.1021/acsami.6c17847","url":null,"abstract":"<p>The rapid development of science has led to an increasing demand for lightweight and high-performance composite materials. Aiming at the dual requirements of thermal insulation and microwave absorption in the field of aerospace, this paper first clarifies the mechanism of heat insulation and microwave absorption. Secondly, five representative bifunctional aerogel systems are introduced. This paper mainly focuses on the recent research progress of the thermal insulation and microwave absorption bifunctional composite aerogels. Finally, challenges and future perspectives of the current thermal insulation and microwave absorption composite integrated aerogels are discussed.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":"18 44","pages":"60376–60398"},"PeriodicalIF":7.8,"publicationDate":"2026-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149248544","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":"Aggregation-Induced Photodegradable and Hydrolyzable Photosensitizer for Cu64 Positron Emission Tomography/Photoacoustic Imaging-Guided Phototherapy Nanoplatforms with Controllable Performance","authors":"Hongyu Chen,&nbsp;Jiao Feng,&nbsp;Yuan Ma,&nbsp;Zechao Zhu,&nbsp;Feifei An,&nbsp;Xinye Yuan,&nbsp;Jiexue Wang,&nbsp;Guowei Deng,&nbsp;Xufeng Nie,&nbsp;Jun Liu","doi":"10.1021/acsami.6c12177","DOIUrl":"10.1021/acsami.6c12177","url":null,"abstract":"<p>Radio imaging and optical imaging offer complementary advantages for biomedical diagnosis. However, the photosensitizers used in imaging must be degraded to reduce phototoxicity during phototherapy. Herein, we report a novel dicyanomethylene-based near-infrared photosensitizer (PS) that self-degrades via multiple pathways, including hydrolysis, aggregation-induced photodegradation, and oxidation by hypochlorous acid. To meet diverse theranostic requirements, the degradation behavior and performance of the PS were systematically regulated through co-assembly with three carriers. First, co-assembly with DSPE-PEG2000 produced a nanosystem that is stable to laser irradiation and water during multimodal diagnosis, and labeling with ⁶⁴Cu enabled dual-mode photoacoustic and radio signal imaging. Second, co-assembly with PLGA-PEG5000 reduced the photodegradation rate by enabling complete degradation through hydrolysis, thereby facilitating deep-tumor phototherapy. Third, complexation with cucurbit[8]uril (CB[8]) selectively inhibited the hydrolytic properties of the photosensitizer, thereby reducing its phototoxicity through photodegradation and oxidative degradation pathways when superficial tumors are subjected to phototherapy. The phototherapeutic efficacy of the designed nanosystems was validated in a subcutaneous 4T1 tumor-bearing mouse model. The results demonstrated effective tumor inhibition with minimal phototoxicity, confirming the suitability of the developed system for safe phototherapy. Overall, this work presents a rational strategy for tuning photosensitizer degradation pathways to balance imaging performance, therapeutic efficacy, and biosafety, providing a versatile platform for multimodal theranostic applications.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":"18 44","pages":"60418–60427"},"PeriodicalIF":7.8,"publicationDate":"2026-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149250808","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":"Dynamic Covalent Nanoparticle Network Enabling Shrinkage-Resistant and Closed-Loop Recyclable Microcellular Ethylene Copolymer Foams","authors":"Yuqi Ma,&nbsp;Haonan Yan,&nbsp;Jianbin Qin,&nbsp;Yongsheng Zhao,&nbsp;Guangcheng Zhang","doi":"10.1021/acsami.6c17964","DOIUrl":"10.1021/acsami.6c17964","url":null,"abstract":"<p>Thermoplastic elastomer foams have attracted considerable attention owing to their lightweight nature, flexibility, and processability. However, their widespread application is limited by unstable cellular structures, severe post-foaming shrinkage, and poor recyclability. In this work, epoxy-functionalized ethylene copolymer (EGMA) was employed as the matrix, and a dynamic covalent network containing B–O bonds was constructed through the ring-opening reaction between 3-aminophenylboronic acid (APBA) and epoxy groups. Hydroxyl-rich SiO₂ nanoparticles were further introduced to establish a dynamic nanoparticle network, yielding a thermoplastic elastomer foam with enhanced foamability, dimensional stability, and recyclability. The synergistic effect of the dynamic covalent network and SiO₂ nanoparticles significantly improved the modulus, creep resistance, and melt stability of the elastomer. Under the optimized foaming condition of 80 °C and 20 MPa, a microcellular foam with an average cell size of 8.94 μm and a cell density of 3.73 × 10¹⁰ cell/cm³ was obtained. Compared with E-A and E-Si foams, the E-A-Si foam exhibited outstanding dimensional stability, retaining 94.09% of its original volume after 24 h. The dynamic B–O bonds enabled moderate topological rearrangement during foaming, promoting uniform nucleation and suppressing cell rupture. After foaming, SiO₂ nanoparticles participated in a dynamic nanoparticle network through B–O–Si linkages, which effectively restricted stress relaxation and chain retraction, thereby stabilizing the cellular structure and reducing post-foaming shrinkage. Moreover, the E-A-Si foam maintained an intact cellular morphology and excellent elastic recovery after two closed-loop refoaming cycles. This work provides a new strategy for developing thermoplastic elastomer foams with high dimensional stability and closed-loop recyclability.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":"18 44","pages":"61349–61362"},"PeriodicalIF":7.8,"publicationDate":"2026-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149250918","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":"Silver-Cluster and Polyoxometalate-Incorporated Metal-Organic Frameworks for Electrochemical Nitrite Sensing and Capacitive Energy Storage","authors":"Li-Ting Zhao,&nbsp;Lin Zhang,&nbsp;Ke-Jie Xiang,&nbsp;Yu-Hui Luo,&nbsp;Dong-En Zhang","doi":"10.1021/acsami.6c18102","DOIUrl":"10.1021/acsami.6c18102","url":null,"abstract":"<p>In this work, four new polyoxometalate-based metal-organic frameworks (POMOFs), namely [Ag₁₀HCl₂(dtb)₈(PMo₁₂O₄₀)₃]·2H₂O (JOU-42-Mo), [Ag₁₀HCl₂(dtb)₈(PW₁₂O₄₀)₃]·2H₂O (JOU-42-W), [Ag₄Cl(dtb)₂PMo₁₂O₄₀]·2H₂O (JOU-43-Mo), and [Ag₄(OH)(H₂O)₂(dtb)₂PW₁₂O₄₀] (JOU-43-W) (dtb = 4,4′-(1,4-phenylene)bis(4<em>H</em>-1,2,4-triazole)), constructed from silver clusters and Keggin-type polyoxometalates (POMs), were synthesized via a solvothermal strategy. Single-crystal X-ray diffraction analyses reveal that these compounds consist of two structural families. The JOU-42 series features a three-dimensional (3D) <em>fcu</em>-type framework assembled from decanuclear Ag clusters, generating tetrahedral and octahedral cages for the confinement of POM guests, whereas the JOU-43 series adopts a 2D + 2D → 3D interpenetrated architecture containing one-dimensional channels for POM encapsulation. The combination of redox-active POM clusters and accessible Ag sites endows these POMOFs with enhanced electrochemical sensing performance toward nitrite (NO₂^–). Among them, JOU-42-Mo exhibits the best NO₂^– sensing performance, achieving a wide linear detection range of 20–30,000 μmol L^–¹ and a low detection limit of 3.88 μmol L^–1, together with excellent selectivity, reproducibility, and stability. Furthermore, the POMOF electrodes display promising capacitive energy storage characteristics, demonstrating the multifunctional potential of Ag-cluster-based POMOFs.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":"18 44","pages":"61011–61020"},"PeriodicalIF":7.8,"publicationDate":"2026-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149269148","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":"Unraveling Structure and Spectroscopic Signatures of Pt/γ-Al2O3 via an Artificial Intelligence-Enabled Simulation Framework","authors":"Piaoping Yang,&nbsp;Alfred Worrad,&nbsp;Dionisios G. Vlachos","doi":"10.1021/acsami.6c14411","DOIUrl":"10.1021/acsami.6c14411","url":null,"abstract":"<p>Supported subnanometer clusters have attracted significant attention in catalysis. Yet, it is challenging to resolve their structural evolution, particularly in the presence of adsorbates. Here, we present an artificial intelligence (AI)-enabled simulation framework that integrates machine learning force field (MLFF) construction, molecular dynamics (MD) simulations, and ML-assisted infrared (IR) and X-ray absorption near-edge structure (XANES) spectra analysis to investigate the restructuring of supported subnanometer clusters. Using Pt₁₀/γ-Al₂O₃(110) as a model system, we explored the CO-induced restructuring of the cluster under different conditions. The simultaneous machine learning (ML)-spectra elucidate a strong interplay among adsorbate coverage, cluster restructuring, and cluster-support interaction. This work sheds light on the complex dynamics of supported subnanometer clusters that is extendible to other systems.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":"18 44","pages":"60694–60704"},"PeriodicalIF":7.8,"publicationDate":"2026-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149269159","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}