Applied Surface Science最新文献_第8页

Modulating properties of graphene/h-BN heterostructures by applying strain or external electric fields: an insight into first-principles calculations 施加应变或外电场的石墨烯/h-BN异质结构的调制特性：对第一性原理计算的洞察

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-07 DOI: 10.1016/j.apsusc.2026.166213

Aoxin Gao, Binghui Chen, Guodong Cui, Lin Zhang

Based on first-principles calculations incorporating van der Waals corrections, this work systematically investigates the structural, thermal, and mechanical properties of graphene/h-BN heterostructures with different stacking configurations. Among three representative stacking configurations including (αB, βH), (αN, βH), and (αB, βN), the (αB, βH) exhibits the highest thermodynamic, dynamical, and mechanical stability. Then, we separately evaluate the modulation of their electronic structures as well as properties related to electronic transportation or optical absorption under tension or external electric fields, elucidating strain-governed transport variations or electric-field-induced optical response tuning. The results show that under tension, the bandgap evolution differs markedly between the elastic and plastic deformation regimes. Meanwhile, strain significantly enhances the anisotropy of electronic states, enabling direction-dependent effective-mass modulation and carrier mobility. Under externally applied electric fields, the stacking configurations exhibit different band-structure responses, originating from field-driven modulation of the interlayer potential and charge redistribution. Moreover, the heterostructures indeed exhibit excellent optical absorption from the near-infrared to the far-ultraviolet region, with the external electric field enabling controllable spectral tuning. Overall, this work elucidates the fundamental mechanisms underlying independent multi-field tuning in graphene/h-BN heterostructures, providing essential theoretical guidance for their application in high-performance electronic and tunable optoelectronic devices.

基于结合范德华修正的第一性原理计算，本研究系统地研究了具有不同堆叠构型的石墨烯/h-BN异质结构的结构、热性能和力学性能。在（αB, βH）、（αN, βH）和（αB, βN） 3种具有代表性的构型中，（αB, βH）表现出最高的热力学、动力学和力学稳定性。然后，我们分别评估了它们的电子结构的调制以及在张力或外电场下与电子输运或光吸收相关的性质，阐明了应变控制的输运变化或电场诱导的光响应调谐。结果表明，在拉伸作用下，带隙的演化在弹性变形和塑性变形状态下有显著差异。同时，应变显著增强了电子态的各向异性，实现了方向相关的有效质量调制和载流子迁移率。在外加电场作用下，由于层间电位的场驱动调制和电荷的重分布，各层的叠加构型表现出不同的带结构响应。此外，异质结构确实表现出优异的近红外到远紫外区域的光吸收，外电场使光谱调谐可控。总的来说，这项工作阐明了石墨烯/h-BN异质结构中独立多场调谐的基本机制，为其在高性能电子和可调谐光电器件中的应用提供了必要的理论指导。

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引用次数: 0

Reactive impregnation wetting drives high-thermally conductive metals to form heat transfer channels on the surface of vertically aligned carbon nanotubes 反应浸渍润湿驱动高导热金属在垂直排列的碳纳米管表面形成传热通道

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-04 DOI: 10.1016/j.apsusc.2026.166149

Botao Li , Zhenwen Yang , Shiyu Niu , Ying Han , Xibo Zhao , Ruiping Wang , Mengmeng Qin , Ying Wang

Efficient thermal transport network based on vertically aligned carbon nanotubes (VACNTs) require the deposition of a high-quality metal coating. However, due to the chemical inertness of the graphene lattice, conventional metal deposition methods often fail to ensure effective thermal conduction through every CNT within VACNTs array. To address this challenge, we propose a reactive impregnation wetting strategy for creating heat transfer channels between VACNTs and metals. By introducing a reactive element (i.e., Ti), we promote the impregnation wetting of a high-thermal-conductivity liquid alloy into the array, simultaneously ensuring robust bonding between the VACNTs and smooth copper foils. The resulting Cu-VACNTs-Cu sandwich structure exhibits remarkable thermal transport properties, achieving through-plane of 18.8 W·m⁻¹·K⁻¹ which represent 2.4-fold improvements compared to pristine VACNTs. Moreover, the contact thermal resistance of our structure is approximately one-third that of pristine VACNTs in direct dry contact with the device. These findings not only optimize the intrinsic heat transfer channels of VACNTs but also introduce liquid metal reactive impregnation wetting strategy as an innovative approach for designing advanced thermal transport networks, fully leveraging the thermal management advantages of VACNTs.

基于垂直排列碳纳米管（VACNTs）的高效热传输网络需要沉积高质量的金属涂层。然而，由于石墨烯晶格的化学惰性，传统的金属沉积方法往往无法确保通过VACNTs阵列中的每个碳纳米管进行有效的热传导。为了解决这一挑战，我们提出了一种反应浸渍润湿策略，用于在vacnt和金属之间创建传热通道。通过引入反应性元素（即Ti），我们促进了高导热液体合金的浸渍润湿到阵列中，同时确保了vacnt和光滑铜箔之间的牢固结合。所得到的cu - vacnt - cu夹层结构表现出显著的热传输特性，其通过面为18.8 W·m⁻1·K⁻1，比原始vacnt提高了2.4倍。此外，我们的结构的接触热阻大约是与器件直接干接触的原始vacnt的三分之一。这些发现不仅优化了VACNTs的固有传热通道，而且将液态金属反应浸渍润湿策略作为设计先进热传输网络的创新方法，充分发挥了VACNTs的热管理优势。

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引用次数: 0

Nano-layered Zn2In2S5 for the selective photocatalytic oxidation of benzyl alcohol to benzaldehyde under visible light 纳米层状Zn2In2S5在可见光下选择性光催化氧化苯甲醇制苯甲醛

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-01-29 DOI: 10.1016/j.apsusc.2026.166126

Lin Jiang , Dingfeng Yang , Wen Jiang , Peng Dai , Ying Zhou , Congming Tang , Yuanyuan Li

A nano-layered Zn₂In₂S₅ photocatalyst, synthesized via a low-temperature oil bath and ultrasonic treatment, has been successfully applied to the selective photocatalytic oxidation of benzyl alcohol to benzaldehyde under visible light. The ultrasonically treated Zn₂In₂S₅ demonstrated excellent photocatalytic performance, achieving approximately 55.6% conversion of benzyl alcohol and selectivity towards benzaldehyde in an oxygen-free environment. Electron paramagnetic resonance and radical trapping experiments revealed that the photocatalytic conversion of benzyl alcohol to benzaldehyde is driven by photogenerated holes and carbon-centered radical intermediates. DFT calculations revealed that the S atoms of the ZnS₄ tetrahedra on the surface are the major active sites for activating benzyl alcohol. The study provides a simple approach to construct an efficient nano-layered photocatalyst, showcasing the potential of Zn₂In₂S₅ in photocatalytic organic synthesis reactions.

通过低温油浴和超声波处理合成了纳米层状Zn2In2S5光催化剂，成功地应用于可见光下苯甲醇选择性光催化氧化制苯甲醛。超声波处理后的Zn2In2S5表现出优异的光催化性能，在无氧环境下，苯甲醇转化率约为55.6%，对苯甲醛有选择性。电子顺磁共振和自由基捕获实验表明，光催化转化苯甲醇为苯甲醛是由光生空穴和碳中心自由基中间体驱动的。DFT计算表明，ZnS4四面体表面的S原子是苯甲醇活化的主要活性位点。该研究为构建高效的纳米层状光催化剂提供了一种简单的方法，展示了Zn2In2S5在光催化有机合成反应中的潜力。

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引用次数: 0

Homojunction-structured Li2FeSiO4 bilayer thin-film cathode with differentiated ion kinetics for high-performance solid-state batteries 高性能固态电池中具有差异化离子动力学的同结结构Li2FeSiO4双层薄膜阴极

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-08 DOI: 10.1016/j.apsusc.2026.166268

Yongsong Liu, Zejian Zheng, Cuiping Jia, Zhanfei Wu, Wenqi Yang, Xinai Ren, Yaohui Liang, Jingrui Kang, Lei Liu

A homojunction-structured Li₂FeB_0.05Si_0.95O₄/Li₂FeP_0.05Si_0.95O₄ (PN@LFS) double-layer thin-film cathode material with differentiated ionic deintercalation kinetics is designed and fabricated through a sequential process integrating RF magnetron sputtering with rapid thermal annealing technology. The in situ characterization reveals that PN@LFS undergoes a reversible phase transition process in the form of Li₂FeSiO₄ ⇌ LiFeSiO₄ ⇌ FeSiO₄ during charge–discharge, realizing the deintercalation of the second Li⁺ from the lattice structure of Li₂FeSiO₄. Under half-cell conditions, the PN@LFS thin film exhibits an initial discharge-specific capacity of 82.5 μAh cm⁻² (305.4 mAh g⁻¹) at 0.1C, achieving a capacity preservation rate of 82.2% following 100 charge–discharge cycles. Electrochemical evaluations show that the built-in electric field in PN@LFS reduces the Li⁺ deintercalation barrier, boosting ionic deintercalation kinetics during extraction. Furthermore, the PN@LFS/LATP/Li solid-state battery is fabricated with Li_1.3Al_0.3Ti_1.7(PO₄)₃ (LATP) as the solid-state electrolyte. The PN@LFS/LATP/Li delivers an initial discharge-specific capacity of 73.5 μAh cm⁻² (266.6 mAh g⁻¹) under 0.1C-rate conditions, with 74% capacity retention sustained through 100 electrochemical cycles. This research provides novel insights and critical references for the modification of thin-film cathode materials, fostering the advancement and practical implementation of advanced thin-film solid-state lithium-ion batteries.

采用射频磁控溅射与快速热退火技术相结合的顺序工艺，设计并制备了具有差别化离子脱嵌动力学的同结结构Li2FeB0.05Si0.95O4/Li2FeP0.05Si0.95O4 （PN@LFS）双层薄膜正极材料。原位表征表明，PN@LFS在充放电过程中经历了以Li2FeSiO4 + LiFeSiO4 + FeSiO4形式存在的可逆相变过程，实现了Li2FeSiO4晶格结构中第二Li+的脱嵌。在半电池条件下，PN@LFS薄膜在0.1C条件下的初始放电比容量为82.5 μAh cm−2(305.4 mAh g−1)，在100次充放电循环后的容量保留率为82.2%。电化学评价表明，PN@LFS中内置的电场降低了Li+脱嵌势垒，提高了萃取过程中的离子脱嵌动力学。以Li1.3Al0.3Ti1.7(PO4)3 （LATP）为固态电解质制备了PN@LFS/LATP/Li固态电池。在0.1C-rate条件下，PN@LFS/LATP/Li的初始放电比容量为73.5 μAh cm - 2(266.6 mAh g - 1)，在100次电化学循环中保持74%的容量。该研究为薄膜正极材料的改性提供了新的见解和重要的参考，促进了先进薄膜固态锂离子电池的发展和实际应用。

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引用次数: 0

High-efficiency HCHO oxidation over dumbbell-shaped Ag/α-MnO2 hollow microshperes with low Ag loading 低银负荷量的哑铃形Ag/α-MnO2空心微球上高效HCHO氧化

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-10 DOI: 10.1016/j.apsusc.2026.166290

Suhong Lu , Shuo Wang , Yewei Chen , Xinru Chen , Zhongtao Jiang , Chengyu Xu , Jurong Liu , Guilong Liu , Yuzhen Fang

Dumbbell-shaped α-MnO₂ hollow microspheres were synthesized via surface chemical oxidation of MnCO₃ microspheres using KMnO₄, followed by removal of the residual MnCO₃ template with HCl. Subsequently, a series of Ag-modified α-MnO₂ catalysts with nominal loadings of m% Ag (m = 0.05, 0.1, 0.3 and 0.5) were prepared through a redox etching process using H₂O₂. The strong interaction between highly dispersed Ag and the α-MnO₂ support was found to enhance the low-temperature reducibility and generate abundant active oxygen species. Furthermore, the presence of Ag increased the concentrations of Mn²⁺ and Mn³⁺ species, thereby facilitating the formation of oxygen vacancies. Simultaneously, the dynamic redox cycles between Ag⁺/Ag and Mn⁴⁺/Mn³⁺ significantly improved oxygen mobility within the catalyst. These synergistic effects collectively contributed to the outstanding catalytic performance of the 0.3% Ag/α-MnO₂, which achieved 75.8% HCHO conversion at 30 °C and reached complete conversion at 50 °C. In situ DRIFTS studies revealed that the addition of Ag into α-MnO₂ promoted the carbonate species qulickly converted into CO₂ and H₂O. Both α-MnO₂ and 0.3% Ag/α-MnO₂ catalyst followed a similar reaction pathway of HCHO → DOM → HCOOH → H₂CO₃ → CO₂ + H₂O.

采用KMnO4对MnCO3微球进行表面化学氧化，然后用HCl去除残余的MnCO3模板，合成了哑铃形α-MnO2空心微球。随后，通过H2O2氧化还原刻蚀法制备了一系列Ag修饰α-MnO2催化剂，其标称负荷量为m% Ag （m = 0.05、0.1、0.3和0.5）。高分散的Ag与α-MnO2载体之间的强相互作用增强了低温还原性，产生了丰富的活性氧。此外，Ag的存在增加了Mn2+和Mn3+的浓度，从而促进了氧空位的形成。同时，Ag+/Ag和Mn4+/Mn3+之间的动态氧化还原循环显著提高了催化剂内氧的迁移率。这些协同效应共同促成了0.3% Ag/α-MnO2出色的催化性能，在30 °C时达到75.8%的HCHO转化率，在50 °C时达到完全转化。原位漂移研究表明，α-MnO2中Ag的加入促进了碳酸盐物质快速转化为CO2和H2O。两个α汇总和0.3% Ag /α汇总催化剂遵循了类似的反应途径的一氧化碳 → DOM → HCOOH → H2CO3 → 二氧化碳 + H2O。

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引用次数: 0

Multi-metal Prussian blue analogs with 3D ion channels for high-capacity aqueous zinc-ion battery cathode 具有三维离子通道的多金属普鲁士蓝类似物用于高容量水性锌离子电池正极

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-03 DOI: 10.1016/j.apsusc.2026.166141

Hanqi Sun, Li Sun, Yong Wang, Wenjing Li, Jiayang Li, Jiawen Cui, Ke Wang, Yihe Zhang

Prussian blue analogs (PBAs) usually exhibit exceptional rate performance and high operating voltage in the case of being used as the cathode of zinc ion batteries (AZIBs). However, as a consequence of the material’s intrinsically low electrical conductivity and the dearth of accessible active sites, they currently face the problems of lower specific capacity and reduced energy density. In this study, a one-step co-precipitation method is utilized to synthesize a multi-element PBAs at room temperature. The doping of transition metals does not significantly change the overall structure of Prussian blue, and the dopant elements are uniformly distributed inside the material, which increased the Zn²⁺ active sites, and thus effectively improved the properties of the AZIBs prepared by it. The addition of Co and Mn provides dual redox active sites for NiCoMnHCF, which brings about a marked improvement in the specific capacity of the material, while the addition of Ni contributes to the stabilization of the lattice structure and boosting the intrinsic conductivity. The optimized NiCoMnHCF as AZIBs cathode exhibited an initial high reversible specific capacitance of 138 mAh g⁻¹ at a current density of 1 A g⁻¹, and the capacity preservation rate was 72% after 2000 cycles.

普鲁士蓝类似物（PBAs）通常在用作锌离子电池（AZIBs）阴极的情况下表现出优异的速率性能和高工作电压。然而，由于材料固有的低导电性和缺乏可访问的活性位点，它们目前面临着较低的比容量和降低的能量密度的问题。本研究采用一步共沉淀法在室温下合成了多元素PBAs。过渡金属的掺杂不会显著改变普鲁士蓝的整体结构，并且掺杂元素在材料内部均匀分布，增加了Zn2+活性位，从而有效地改善了其制备的azib的性能。Co和Mn的加入为NiCoMnHCF提供了双氧化还原活性位点，使材料比容量显著提高，而Ni的加入有助于晶格结构的稳定，提高了材料的固有电导率。优化后的NiCoMnHCF作为azib阴极，在电流密度为1 a g−1时，初始可逆比电容高达138 mAh g−1，循环2000次后容量保持率为72%。

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引用次数: 0

FeNi2S4/NF photoelectrocatalytic system for high-efficiency tetracycline degradation: mechanistic elucidation and ecotoxicological profiling FeNi2S4/NF光电催化系统高效降解四环素：机理解析和生态毒理学分析

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-07 DOI: 10.1016/j.apsusc.2026.166214

Qiuyu Su, Jiajun Huang, Yanhua Song, Wei Teng

Tetracycline (TC) antibiotics pose ecological risks and contribute to the spread of drug resistance due to their difficult degradation and incomplete treatment, which leaves residues in the environment. Therefore, efficient degradation technologies must be developed urgently. Photoelectrocatalysis (PEC) technology is an environmentally friendly advanced oxidation process with great potential for treating such pollutants in water treatment. In this study, FeNi₂S₄/NF photoanode material was successfully prepared through a two-step hydrothermal method. The material showed excellent catalytic activity in the photoelectrocatalytic system. The removal rate of TC was as high as 98.8% within 1 h, and the degradation efficiency only decayed by 1% after five consecutive cycles, demonstrating excellent structural stability. In response to the lack of sufficient empirical evidence on the transformation mechanisms of TC degradation intermediates and their ecotoxicity, this study systematically elucidated the TC degradation pathway and comprehensively evaluated the ecotoxicological impact of the intermediates. Furthermore, the antimicrobial characteristics of FeNi₂S₄/NF were extensively investigated to assess its multifunctional properties. The results demonstrated that this photocatalyst has considerable potential for application in the domains of advanced water treatment purification and environmental remediation.

四环素类抗生素由于难以降解和处理不彻底，在环境中留下残留物，造成生态风险，并有助于耐药性的传播。因此，迫切需要开发高效的降解技术。光电催化（PEC）技术是一种环境友好的高级氧化工艺，在水处理中具有很大的潜力。本研究通过两步水热法制备了FeNi2S4/NF光阳极材料。该材料在光电催化体系中表现出优异的催化活性。在1 h内对TC的去除率高达98.8%，连续5次循环后降解效率仅衰减1%，具有良好的结构稳定性。针对TC降解中间体转化机制及其生态毒性缺乏足够的经验证据，本研究系统阐述了TC降解途径，并对中间体的生态毒理学影响进行了综合评价。此外，对FeNi2S4/NF的抗菌特性进行了广泛的研究，以评估其多功能特性。结果表明，该光催化剂在深度水处理净化和环境修复领域具有很大的应用潜力。

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引用次数: 0

Thermochromic behavior of Ta-doped VO2 thin films: Influence of configuration, pulsed oxygen and dopant ratio 掺ta的VO2薄膜的热致变色行为：结构、脉冲氧和掺杂比的影响

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-08 DOI: 10.1016/j.apsusc.2026.166230

A. Casas-Acuña , A.J. Santos , N. Martin , J.J. Jiménez , M. Garzón , R. García , F.M. Morales

This study focuses on the optimization of the optical performance of thermochromic vanadium dioxide (VO₂) films doped with tantalum. V_xTa_1−xO₂ layers of nominal thickness 50 nm were deposited on glass by co-sputtering of V and Ta in glancing-angle geometry, and subsequent fast annealing in air. The impact of the deposition configuration, either a V_0.973Ta_0.027O_y monolayer or alternating VO_y/V_0.916Ta_0.084O_y multilayers, and the optional coupling of reactive oxygen pulses (t_ON = 0, 4, 8 s) was studied for different Ta/V atomic ratios (1, 2.7, 3, and 5Ta). The longest oxygen injection times allow to achieve films with lower transition temperature (T_c). Although monolayers generally provided superior optical performance, multilayers deposited at higher Ta target currents enabled more effective and reproducible control of the doping level. The best performance for monolayers was achieved with 0.9 at.% Ta, yielding a T_c of 49.9 °C at heating, a luminous transmittance (T_lum) near 50%, and solar modulation (ΔT_sol) and infrared solar modulation (ΔT_IR) capacities of 4.4% and 9.4%, respectively. For multilayers, the sample with 1.67 at.% Ta has T_c = 51 °C, T_lum = 47.3%, ΔT_sol = 4.3%, and ΔT_IR = 8.2%. With T_c values up to 16 °C lower than those of undoped films produced under comparable conditions, these results indicate that Ta doping presents a promising alternative to existing dopants, enabling significant T_c reduction without substantially compromising the properties required for VO₂-based smart-window applications.

本文研究了掺杂钽的热致变色二氧化钒（VO2）薄膜光学性能的优化。通过V和Ta的共溅射，在玻璃表面制备了标称厚度为50 nm的VxTa1−xO2层，并在空气中快速退火。研究了不同Ta/V原子比（1、2.7、3和5Ta）下，V0.973Ta0.027Oy单层或V0.916Ta0.084Oy多层交替沉积构型，以及氧脉冲（tON = 0,4,8 s）的可选耦合的影响。最长的氧气注入时间允许获得具有较低转变温度（Tc）的薄膜。虽然单层材料通常具有优越的光学性能，但在更高的Ta目标电流下沉积的多层材料可以更有效地控制掺杂水平。单分子膜的最佳性能为0.9 at。% Ta，加热时产生的Tc为49.9°C，发光透过率（Tlum）接近50%，太阳调制（ΔTsol）和红外太阳调制（ΔTIR）容量分别为4.4%和9.4%。对于多层，样品的1.67 at。% Ta Tc = 51°C, Tlum = 47.3%,ΔTsol = 4.3%,和Δ行动= 8.2%。与同等条件下生产的未掺杂薄膜相比，Tc值高达16°C，这些结果表明，Ta掺杂是现有掺杂剂的一个有希望的替代方案，可以显著降低Tc，而不会严重影响基于vo2的智能窗口应用所需的性能。

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引用次数: 0

Chemisorbed O2 and H2O–driven ROS generation on Ag13 cluster/SiO2 surface: a DFT study Ag13簇/SiO2表面化学吸附O2和h2o驱动ROS生成：DFT研究

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-10 DOI: 10.1016/j.apsusc.2026.166280

Eduardo O. Gomes , Ionut Tranca , Juan Andrés , Frederik Tielens

Identifying the reaction mechanisms governing the formation of reactive oxygen species (ROS) at metal/oxide catalytic surfaces is desirable yet remains a challenge due to its heterogeneity and complexity. In this work, we address this gap by elucidating how the Ag₁₃ cluster/SiO₂ interface modulates the reactivity of the supported Ag₁₃ cluster on a model of SiO₂ surface, promoting ROS generation upon adsorption of O₂ and H₂O. Density functional theory (DFT) calculations are employed to understand the reaction pathways at the atomic level by analyzing adsorption energies, charge transfer, and the transition-state (TS) barriers connecting reactants, intermediates, and products. DFT-assisted free energy profile interpretation deciphers how the electronic environment of the interface promotes charge separation, enabling efficient electron transfer to the adsorbed O₂ and H₂O molecules. Two consecutive hydrogen transfer processes from silanol groups (Si-OH) of SiO₂to O₂ facilitate the formation of the precursors of ROS (·O₂^–, ·OOH, and H₂O₂) at the Ag₁₃ cluster/SiO₂ interface along two TSs. Our approach provides a deep understanding of key structural rearrangements and electronic changes as the primary drivers for the generation of ROS precursors at the interfacial effective Schottky barrier. These characteristics offer unparalleled opportunities to engineer supported metal catalysts for related chemical reactions.

识别控制金属/氧化物催化表面活性氧（ROS）形成的反应机制是理想的，但由于其异质性和复杂性，仍然是一个挑战。在这项工作中，我们通过阐明Ag13簇/SiO2界面如何调节Ag13簇在SiO2表面模型上的反应性，促进吸附O2和H2O时产生ROS来解决这一空白。密度泛函理论（DFT）计算通过分析吸附能、电荷转移和连接反应物、中间体和产物的过渡态（TS）势垒来理解原子水平上的反应途径。dft辅助的自由能谱解释解释了界面的电子环境如何促进电荷分离，使有效的电子转移到吸附的O2和H2O分子。从SiO2的硅醇基（Si-OH）到O2的两个连续的氢转移过程促进了沿两个TSs在ag13簇/SiO2界面上ROS前体（·O2 -，·OOH和H2O2）的形成。我们的方法提供了对关键结构重排和电子变化作为界面有效肖特基势垒生成ROS前体的主要驱动因素的深刻理解。这些特性为设计用于相关化学反应的支撑金属催化剂提供了无与伦比的机会。

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引用次数: 0

Synergistic effect of magnetic field and interfacial built-in electric field for efficient photocatalytic removal of doxycycline via an Fe-doped BiOCl/CuFe2O4 S-scheme heterojunction 磁场和界面内置电场的协同效应对fe掺杂BiOCl/CuFe2O4 S-scheme异质结光催化去除强力霉素的影响

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-09 DOI: 10.1016/j.apsusc.2026.166285

Xufei Li , Xinhua Wang , Shumin Yang , Jing Lu , Youzhi Liu , Weizhou Jiao

The rapid recombination of photogenerated charge carriers in both the bulk phase and at interfaces remains a primary obstacle in photocatalysis. Herein, a novel magnetic-field-responsive S-scheme heterojunction photocatalyst was constructed via the in-situ growth of CuFe₂O₄ on Fe-doped BiOCl (denoted as FBOC/CFO). Under visible light assisted by a 100 mT magnetic field (MF), the optimized FBOC/CFO catalyst achieved 94.8% removal of doxycycline (DC) within 40 min, corresponding to a reaction rate constant 4.4 times higher than that of pure BiOCl and 1.6 times higher than that without MF. Detailed characterizations and theoretical calculations revealed a proposed synergistic spin-space double regulation mechanism: the external MF enhanced bulk charge separation via the Lorentz force and spin polarization effects, while the interfacial built-in electric field (IEF) within the heterojunction drove directional spatial charge transfer. This dual regulation drastically suppressed charge recombination, substantially promoted the generation of ·O₂^– and ·OH, and led to the efficient degradation and detoxification of DC. Furthermore, the FBOC/CFO system demonstrated excellent stability and magnetic recoverability, broad pH applicability (3–11), and versatile pollutant removal efficacy in complex water matrices. This work presents a novel design strategy for high-performance photocatalysts through the rational coupling of external field manipulation and heterojunction engineering.

光生成的载流子在体相和界面上的快速重组仍然是光催化的主要障碍。本文通过在fe掺杂BiOCl（记为FBOC/CFO）上原位生长CuFe2O4，构建了一种新型的磁场响应型s型异质结光催化剂。在100 mT磁场的可见光辅助下，优化后的FBOC/CFO催化剂在40 min内对强力霉素（DC）的去除率达到94.8%，反应速率常数比纯BiOCl高4.4倍，比无MF时高1.6倍。详细的表征和理论计算揭示了一种协同的自旋-空间双调控机制：外源磁场通过洛伦兹力和自旋极化效应增强体电荷分离，而异质结内的界面内置电场（IEF）驱动定向空间电荷转移。这种双重调控极大地抑制了电荷重组，极大地促进了·O2 -和·OH的生成，并导致了DC的高效降解和解毒。此外，FBOC/CFO体系在复杂的水基质中表现出优异的稳定性和磁性可恢复性，广泛的pH适用性（3-11），以及多种污染物去除效果。本文通过外场操纵与异质结工程的合理耦合，提出了一种新型的高性能光催化剂设计策略。

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引用次数: 0