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Theoretical exploration of Janus Ti-based nitride MXenes (TiMN; M = Sc, Zr, Nb) as promising anode materials with fast ion diffusion for sodium-ion batteries Janus ti基氮化物MXenes (TiMN; M = Sc, Zr, Nb)作为钠离子电池负极材料的理论探索
IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-05 DOI: 10.1016/j.surfin.2026.108692
Bivas Kumar Dash, Aditi Ahmed Ananna, Afiya Akter Piya, Siraj Ud Daula Shamim
Two-dimensional metallic electrode materials exhibiting high electrical conductivity, excellent energy density, and minimal ion-migration barriers are essential for rechargeable ion batteries. In this study, two-dimensional TiScN, TiZrN, and TiNbN nitride MXene monolayers are predicted to be promising anode materials for rechargeable sodium-ion batteries (NIBs) based on first-principles calculations. We observed that all three monolayers are metallic compounds, and their conductivity increases with rising ion concentration. All the proposed monolayers exhibit strong interaction behavior with Na, and at the most favourable site, the adsorption energy (Eads) values are −2.964, −2.976, and −3.143 eV, and a notable amount of charge 0.285, 0.275, and 0.419 e is shared for TiScN, TiZrN, and TiNbN, respectively. As the ion concentration increases, both Eads and the charge transfer decrease. The predicted diffusion barriers for Na ions on both sides of these monolayers range from 0.016 to 0.1 eV, which are remarkably low compared to other advanced two-dimensional materials for energy storage. Furthermore, the predicted theoretical capacities are 390 mAh/g for TiScN, 272 mAh/g for TiZrN, and 461.7 mAh/g for TiNbN. These results suggest that TiNbN monolayer is a promising anode material identified so far for NIBs.
二维金属电极材料具有高导电性、优异的能量密度和最小的离子迁移障碍,是可充电离子电池必不可少的材料。在本研究中,基于第一性原理计算,二维TiScN, TiZrN和TiNbN氮化MXene单层被预测为可充电钠离子电池(nib)的有前途的阳极材料。我们观察到这三种单层膜都是金属化合物,它们的电导率随着离子浓度的增加而增加。所制备的单分子膜与Na具有较强的相互作用,在最有利的位置,吸附能(Eads)分别为- 2.964、- 2.976和- 3.143 eV, TiScN、TiZrN和TiNbN的电荷量分别为0.285、0.275和0.419 e。随着离子浓度的增加,Eads和电荷转移都减小。预测这些单层膜两侧Na离子的扩散势垒范围为0.016 ~ 0.1 eV,与其他先进的二维储能材料相比,这是非常低的。此外,TiScN的预测理论容量为390 mAh/g, TiZrN为272 mAh/g, TiNbN为461.7 mAh/g。这些结果表明,TiNbN单层是迄今为止发现的一种很有前途的nib阳极材料。
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引用次数: 0
Organic-inorganic matrices for carbon fiber reinforced polymers based on aluminophosphates and organophosphorus epoxy monomers 基于磷酸铝和有机磷环氧单体的碳纤维增强聚合物的有机-无机基体
IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-05 DOI: 10.1016/j.surfin.2026.108691
K.A. Andrianova , A.M. Gaifutdinov , L.M. Amirova , R.R. Amirov
Carbon fiber reinforced polymers (CFRPs) used in aerospace applications often do not fully realize their performance due to poor fiber–matrix adhesion and delamination. In this work, aluminophosphate-based coatings are applied to carbon fibers to form a smooth transition layer between the fiber and an epoxy matrix. Aqueous solutions of aluminophosphate, aluminoborophosphate and aluminochromophosphate of different concentrations were used as coatings. The epoxy binder incorporated a phosphorus-containing monomer – triglycidyl phosphate.
This work is the first to show that triglycidyl phosphate diffuses into the aluminophosphate coating, forming a strong organic-inorganic matrix within the composite. The microstructure of the aluminophosphate layer on the carbon fiber surface was investigated using scanning electron microscopy. To optimize impregnation conditions, the effects of solution concentration and temperature on carbon fiber wettability were evaluated. The curing kinetics of the epoxy binder were analyzed using Thermokinetics 3.0 software, and technological regimes for producing CFRPs have been optimized.
Treating carbon fibers with aluminophosphate, followed by epoxy binder impregnation, enables the formation of an organic-inorganic matrix with a gradual compositional transition. This matrix reduced the CFRP's coefficient of linear thermal expansion (CLTE) by nearly half compared to standard epoxy-based CFRPs, while significantly increasing flexural modulus and interlaminar shear strength. These improvements stem from two factors: excellent wettability and filling of carbon fiber surface irregularities by the aluminophosphate, ensuring strong coating-fiber adhesion; and diffusion of the phosphorus-containing epoxy oligomer into the coating, providing superior adhesion to the epoxy matrix.
碳纤维增强聚合物(CFRPs)在航空航天领域的应用往往不能充分发挥其性能,因为纤维与基体的粘附性和分层性差。在这项工作中,磷酸铝基涂层被应用于碳纤维,在纤维和环氧基之间形成光滑的过渡层。采用不同浓度的磷酸铝、硼磷酸铝和铬磷酸铝水溶液作为涂料。环氧粘合剂中加入了一种含磷单体-磷酸三甘油酯。这项工作首次表明磷酸三甘油酯扩散到磷酸铝涂层中,在复合材料中形成强大的有机-无机基质。采用扫描电镜对碳纤维表面的磷酸铝层微观结构进行了研究。为了优化浸渍条件,考察了溶液浓度和温度对碳纤维润湿性的影响。利用Thermokinetics 3.0软件对环氧树脂粘结剂的固化动力学进行了分析,优化了cfrp的生产工艺体系。用磷酸铝处理碳纤维,然后用环氧粘合剂浸渍,可以形成具有逐渐成分转变的有机-无机基体。与标准环氧基CFRP相比,该基体将CFRP的线性热膨胀系数(CLTE)降低了近一半,同时显著提高了弯曲模量和层间剪切强度。这些改进源于两个因素:优异的润湿性和磷酸铝填充碳纤维表面的不规则性,确保了涂层与纤维的强附着力;并将含磷环氧低聚物扩散到涂层中,提供对环氧基体的优异附着力。
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引用次数: 0
In-Situ grown MoS2 nanoflower-modified halloysite nanocontainers for active long-term corrosion protection coatings 原位生长的二硫化钼纳米花改性高岭土纳米容器用于长效防腐涂层
IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-05 DOI: 10.1016/j.surfin.2026.108666
Shuhan Dong , Yue Li , Qianhong Shen , Hui Yang
A promising strategy involving loading corrosion inhibitors into stimuli-responsive nanocontainers provides both physical barrier and active protection, thereby extending coating service life. In this study, a novel nanocontainer was fabricated by loading benzotriazole (BTA) into halloysite nanotubes (HNTs) decorated with in-situ grown MoS2 nanoflowers. The resulting Cu-BTA/HNTs@MoS2 nanocontainer exhibited excellent pH-responsive release characteristics. When added to a waterborne epoxy coating, it imparted remarkable corrosion resistance, maintaining an impedance modulus (|Z|0.01 Hz) only 36% lower after 45 d of immersion in saline solution, significantly higher than pure epoxy coatings, by two orders of magnitude. This superior performance originates from a synergistic mechanism: the MoS2 nanosheets create a dense physical barrier that extends the diffusion path of corrosive agents, while HNTs enable acid-triggered release of the BTA inhibitor for active protection. This work presents an innovative strategy for advancing high-durability, self-protective epoxy coatings on Q235 mild steel, offering valuable insights for corrosion-resistant material design.
一种很有前景的策略是将缓蚀剂加载到响应刺激的纳米容器中,既提供了物理屏障,又提供了主动保护,从而延长了涂层的使用寿命。在本研究中,将苯并三唑(BTA)加载到原位生长的二硫化钼纳米花修饰的高岭土纳米管(HNTs)中,制备了一种新型纳米容器。所得Cu-BTA/HNTs@MoS2纳米容器具有优异的ph响应释放特性。当添加到水性环氧涂料中时,它具有显著的耐腐蚀性,在盐水溶液中浸泡45天后,阻抗模量(|Z|0.01 Hz)仅降低36%,显著高于纯环氧涂料两个数量级。这种优异的性能源于一种协同机制:MoS2纳米片形成了致密的物理屏障,扩展了腐蚀剂的扩散路径,而hnt则使酸触发的BTA抑制剂释放成为主动保护。这项工作为推进Q235低碳钢的高耐久性、自保护环氧涂层提供了一种创新策略,为耐腐蚀材料设计提供了有价值的见解。
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引用次数: 0
Separation mechanism of malachite and dolomite using a novel depressant disodium glycerophosphate in copper oxide ore flotation 新型抑制剂甘油磷酸二钠浮选氧化铜矿石时孔雀石与白云石的分离机理
IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-05 DOI: 10.1016/j.surfin.2026.108688
Xinzhuang Fu, Chuanxi Peng, Di Chen, Wenjun Fu, Wei Sun, Tong Yue
The effective recovery of highly alkaline copper oxide ores remains a significant challenge, as the close mineralogical association between calcareous gangue and target minerals. To achieve flotation separation, the selective depressants are necessary, but traditional depressants have various limitations. In this study, a novel depressant containing multipolar groups, disodium glycerophosphate (DGP), was investigated for its selective depression of dolomite. Micro-flotation results for mixed minerals showed that 80 mg/L of DGP yielded a high malachite recovery of 91.61% while sharply suppressing dolomite recovery to 18.83%. These findings were validated by bench-scale tests on natural highly alkaline copper oxide ores (sulfidization-xanthate system), establishing DGP as a highly efficient selective depressant for carbonate gangue. The adsorption mechanisms of DGP were comprehensively elucidated through a combination of zeta potential measurements, contact angle analysis, FTIR, XPS, SEM-EDS, and DFT calculations. The results demonstrated that DGP selectively and strongly adsorbs onto the dolomite surface, significantly enhancing its hydrophilicity and thereby competitively inhibiting the subsequent adsorption of sodium oleate (NaOL). The depression mechanism is primarily driven by the interaction between phosphate groups in DGP and the Ca/Mg active sites on the dolomite surface. These findings suggest that DGP provides a promising technical and methodological approach for enhancing the flotation efficiency of refractory copper oxide ores.
高碱性氧化铜矿石的有效回收仍然是一个重大挑战,因为钙质脉石与目标矿物之间存在密切的矿物学联系。为了实现浮选分离,必须选用选择性抑制剂,但传统的抑制剂存在诸多局限性。本文研究了一种含有多极基团的新型抑制剂甘油磷酸二钠(DGP)对白云石的选择性抑制作用。混合矿物微浮选结果表明,80 mg/L DGP可使孔雀石的回收率达到91.61%,而白云石的回收率则急剧下降至18.83%。通过对天然高碱性氧化铜矿石(硫化-黄药体系)的实验验证了这些发现,确定了DGP作为碳酸盐脉石的高效选择性抑制剂。通过zeta电位测量、接触角分析、FTIR、XPS、SEM-EDS和DFT计算,全面阐明了DGP的吸附机理。结果表明,DGP选择性强吸附在白云石表面,显著增强其亲水性,从而竞争性地抑制油酸钠(NaOL)的后续吸附。抑制机制主要是DGP中的磷酸基团与白云石表面Ca/Mg活性位点的相互作用。这些研究结果表明,DGP为提高难选氧化铜矿石的浮选效率提供了一条有前途的技术和方法途径。
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引用次数: 0
Preparation and applications of ZnO NPs/halloysite nanotubes composite antibacterial materials and coatings ZnO纳米粒子/埃洛石纳米管复合抗菌材料及涂层的制备与应用
IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-05 DOI: 10.1016/j.surfin.2026.108693
Chunquan Li , Ziye Hu , Zilong Ren , Yixuan Mao , Fang Yuan , Zhiming Sun
The development of antibacterial coatings to limit bacterial fouling on building surfaces is crucial for maintenance and preservation. In this study, a composite of zinc oxide nanoparticles (ZnO NPs) and halloysite nanotubes (HNTs), hereafter ZH, was synthesized by a water-bath-assisted route. HNTs served as nanocarriers that improved the stability, dispersion, and sustained release of the ZnO NPs. Their hollow tubular structure suppressed nanoparticle aggregation and thereby enhanced antibacterial activity. Against planktonic Staphylococcus aureus and Escherichia coli, ZH achieved more than 98 % inactivation within 120 min under dark conditions at 75 mg/L and 125 mg/L, respectively, and reached 100 % upon visible-light illumination. This high efficacy arises from a defined, non-overlapping mechanism that combines (i) electrostatic attraction (zeta potential, +17.7 mV), (ii) moderate hydrophobicity (static water contact angle, 48.2 °), (iii) controlled release of Zn2+, and (iv) photoenhanced generation of reactive oxygen species (ROS) from surface-accessible ZnO NPs. When incorporated into a lacquer emulsion (LE) matrix, ZH displayed excellent compatibility. A coating containing 3 wt% ZH (LE-3 wt% ZH) delivered inactivation rates of 96.67 % for S. aureus and 96.25 % for E. coli in the dark, increasing to 100 % under illumination. This performance meets and exceeds the requirements for Level II antibacterial materials (>90 % efficacy, >85 % durability). These results identify ZH as a practical, sustainable additive for coatings that prevent bacterial colonization on architectural surfaces.
抗菌涂料的发展,以限制细菌污染的建筑物表面是至关重要的维护和保存。本研究采用水浴辅助法制备了氧化锌纳米粒子(ZnO NPs)和高岭土纳米管(HNTs)的复合材料ZH。HNTs作为纳米载体,提高了ZnO NPs的稳定性、分散性和缓释性。它们的空心管状结构抑制纳米颗粒聚集,从而增强抗菌活性。对浮游金黄色葡萄球菌和大肠杆菌,ZH在75 mg/L和125 mg/L的黑暗条件下,120 min内灭活率达到98%以上,在可见光照射下达到100%。这种高效率源于一种明确的、不重叠的机制,该机制结合了(i)静电吸引(zeta电位,+17.7 mV), (ii)适度疏水性(静水接触角,48.2°),(iii) Zn2+的可控释放,以及(iv)表面可接近的ZnO NPs光增强生成活性氧(ROS)。当加入到漆乳液(LE)基质中时,ZH表现出良好的相容性。含有3 wt% ZH (LE-3 wt% ZH)的涂层在黑暗中对金黄色葡萄球菌和大肠杆菌的失活率分别为96.67%和96.25%,在光照下增加到100%。这一性能达到并超过了二级抗菌材料的要求(90%的功效,85%的耐久性)。这些结果表明ZH是一种实用的、可持续的涂料添加剂,可以防止细菌在建筑表面定植。
{"title":"Preparation and applications of ZnO NPs/halloysite nanotubes composite antibacterial materials and coatings","authors":"Chunquan Li ,&nbsp;Ziye Hu ,&nbsp;Zilong Ren ,&nbsp;Yixuan Mao ,&nbsp;Fang Yuan ,&nbsp;Zhiming Sun","doi":"10.1016/j.surfin.2026.108693","DOIUrl":"10.1016/j.surfin.2026.108693","url":null,"abstract":"<div><div>The development of antibacterial coatings to limit bacterial fouling on building surfaces is crucial for maintenance and preservation. In this study, a composite of zinc oxide nanoparticles (ZnO NPs) and halloysite nanotubes (HNTs), hereafter ZH, was synthesized by a water-bath-assisted route. HNTs served as nanocarriers that improved the stability, dispersion, and sustained release of the ZnO NPs. Their hollow tubular structure suppressed nanoparticle aggregation and thereby enhanced antibacterial activity. Against planktonic <em>Staphylococcus aureus</em> and <em>Escherichia coli</em>, ZH achieved more than 98 % inactivation within 120 min under dark conditions at 75 mg/L and 125 mg/L, respectively, and reached 100 % upon visible-light illumination. This high efficacy arises from a defined, non-overlapping mechanism that combines (i) electrostatic attraction (zeta potential, +17.7 mV), (ii) moderate hydrophobicity (static water contact angle, 48.2 °), (iii) controlled release of Zn<sup>2+</sup>, and (iv) photoenhanced generation of reactive oxygen species (ROS) from surface-accessible ZnO NPs. When incorporated into a lacquer emulsion (LE) matrix, ZH displayed excellent compatibility. A coating containing 3 wt% ZH (LE-3 wt% ZH) delivered inactivation rates of 96.67 % for <em>S. aureus</em> and 96.25 % for <em>E. coli</em> in the dark, increasing to 100 % under illumination. This performance meets and exceeds the requirements for Level II antibacterial materials (&gt;90 % efficacy, &gt;85 % durability). These results identify ZH as a practical, sustainable additive for coatings that prevent bacterial colonization on architectural surfaces.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"85 ","pages":"Article 108693"},"PeriodicalIF":6.3,"publicationDate":"2026-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192006","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}
引用次数: 0
CuSO4-modified CuO/TiO2 catalysts for NH3-SCO at low-medium temperatures 中低温条件下CuO/TiO2修饰NH3-SCO催化剂的研究
IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-05 DOI: 10.1016/j.surfin.2026.108694
Mengyao Gao, Xing Fan, Yakun Zhang, Xin Xiang
A series of Cu/TiO2 catalysts, including Cu(N)/TiO2, Cu(S)/TiO2, Cu(N)-Cu(S)/TiO2, and Cu(N)-H2SO4/TiO2, were prepared in this study, using Cu(NO3)2, CuSO4, both Cu(NO3)2 and CuSO4, and H2SO4-mediated Cu(NO3)2 as precursors, respectively, for selective catalytic oxidation of ammonia (NH3-SCO). Catalytic performance evaluation shows that increasing the Cu loading in Cu(N)/TiO2 enhances the low-temperature catalytic activity but decreases the high-temperature N2 selectivity. 4.0Cu(N)/TiO2 exhibits relatively high activity and N2 selectivity simultaneously, with N2O and NOx (NO and NO2) as the dominant byproducts below and above 300 °C, respectively. For a given Cu loading, Cu(S)/TiO2 shows lower activity but higher N2 selectivity, indicating the highly active nature of CuO species and highly selective nature of sulfate species. Using both Cu(NO3)2 and CuSO4 as precursors ensures a balance between the catalytic activity and N2 selectivity, with 4.0Cu(N)-1.6Cu(S)/TiO2 exhibiting the best performance, achieving a T90 of 295 °C and N2 selectivity above 80% at temperatures below 350 °C under dry conditions. Substituting CuSO4 with an equivalent molar amount of H2SO4 further reduces the activity while enhancing the N2 selectivity. The presence of 2% H2O in the feed gas shows adverse effects on NH3 oxidation, but has limited effects on N2 selectivity. Characterization results indicate that compared to 4.0Cu(N)/TiO2, 4.0Cu(N)-1.6Cu(S)/TiO2 has less Cu sites but more S sites exposed on the surface, and it exhibits lower reducibility of CuO species but increased surface acidity owing to the strong acid sites associated with sulfate species. These explain the lower activity and higher N2 selectivity of 4.0Cu(N)-1.6Cu(S)/TiO2 than those of 4.0Cu(N)/TiO2. The surface sulfates on 4.0Cu(N)-1.6Cu(S)/TiO2 act as strong Brønsted acid sites, facilitating NH3 adsorption and storage at high temperatures, which promotes reduction of the generated NOx via the internal selective catalytic reduction (i-SCR) mechanism, thereby enhancing N2 selectivity.
本研究分别以Cu(NO3)2、CuSO4、Cu(NO3)2和CuSO4以及h2so4介导的Cu(NO3)2为前驱体,制备了Cu(N)/TiO2、Cu(S)/TiO2、Cu(N)-Cu(S)/TiO2和Cu(N)-H2SO4/TiO2系列Cu/TiO2催化剂,用于氨(NH3-SCO)的选择性催化氧化。催化性能评价表明,Cu(N)/TiO2中Cu负载的增加提高了低温催化活性,但降低了高温N2选择性。4.0Cu(N)/TiO2同时表现出较高的活性和N2选择性,在300°C以下和300°C以上,N2O和NOx (NO和NO2)分别为主要副产物。在一定的Cu负载下,Cu(S)/TiO2表现出较低的活性和较高的N2选择性,表明CuO的高活性和硫酸盐的高选择性。同时使用Cu(NO3)2和CuSO4作为前驱体确保了催化活性和N2选择性之间的平衡,其中4.0Cu(N)-1.6Cu(S)/TiO2表现出最佳性能,在干燥条件下,温度低于350℃时,T90达到295℃,N2选择性超过80%。用等摩尔量的H2SO4取代CuSO4进一步降低了活性,同时提高了N2选择性。原料气中2% H2O的存在对NH3氧化有不利影响,但对N2选择性影响有限。表征结果表明,与4.0Cu(N)/TiO2相比,4.0Cu(N)-1.6Cu(S)/TiO2表面暴露的Cu位点较少,S位点较多,CuO物种的还原性较低,但由于与硫酸盐物种相关的强酸位点,表面酸度增加。这解释了4.0Cu(N)-1.6Cu(S)/TiO2比4.0Cu(N)/TiO2活性低,N2选择性高的原因。4.0Cu(N)-1.6Cu(S)/TiO2表面的硫酸盐作为强Brønsted酸位,有利于NH3在高温下的吸附和储存,通过内部选择性催化还原(i-SCR)机制促进生成的NOx的还原,从而提高N2选择性。
{"title":"CuSO4-modified CuO/TiO2 catalysts for NH3-SCO at low-medium temperatures","authors":"Mengyao Gao,&nbsp;Xing Fan,&nbsp;Yakun Zhang,&nbsp;Xin Xiang","doi":"10.1016/j.surfin.2026.108694","DOIUrl":"10.1016/j.surfin.2026.108694","url":null,"abstract":"<div><div>A series of Cu/TiO<sub>2</sub> catalysts, including Cu(N)/TiO<sub>2</sub>, Cu(S)/TiO<sub>2</sub>, Cu(N)-Cu(S)/TiO<sub>2</sub>, and Cu(N)-H<sub>2</sub>SO<sub>4</sub>/TiO<sub>2</sub>, were prepared in this study, using Cu(NO<sub>3</sub>)<sub>2</sub>, CuSO<sub>4</sub>, both Cu(NO<sub>3</sub>)<sub>2</sub> and CuSO<sub>4</sub>, and H<sub>2</sub>SO<sub>4</sub>-mediated Cu(NO<sub>3</sub>)<sub>2</sub> as precursors, respectively, for selective catalytic oxidation of ammonia (NH<sub>3</sub>-SCO). Catalytic performance evaluation shows that increasing the Cu loading in Cu(N)/TiO<sub>2</sub> enhances the low-temperature catalytic activity but decreases the high-temperature N<sub>2</sub> selectivity. 4.0Cu(N)/TiO<sub>2</sub> exhibits relatively high activity and N<sub>2</sub> selectivity simultaneously, with N<sub>2</sub>O and NO<em><sub>x</sub></em> (NO and NO<sub>2</sub>) as the dominant byproducts below and above 300 °C, respectively. For a given Cu loading, Cu(S)/TiO<sub>2</sub> shows lower activity but higher N<sub>2</sub> selectivity, indicating the highly active nature of CuO species and highly selective nature of sulfate species. Using both Cu(NO<sub>3</sub>)<sub>2</sub> and CuSO<sub>4</sub> as precursors ensures a balance between the catalytic activity and N<sub>2</sub> selectivity, with 4.0Cu(N)-1.6Cu(S)/TiO<sub>2</sub> exhibiting the best performance, achieving a <em>T</em><sub>90</sub> of 295 °C and N<sub>2</sub> selectivity above 80% at temperatures below 350 °C under dry conditions. Substituting CuSO<sub>4</sub> with an equivalent molar amount of H<sub>2</sub>SO<sub>4</sub> further reduces the activity while enhancing the N<sub>2</sub> selectivity. The presence of 2% H<sub>2</sub>O in the feed gas shows adverse effects on NH<sub>3</sub> oxidation, but has limited effects on N<sub>2</sub> selectivity. Characterization results indicate that compared to 4.0Cu(N)/TiO<sub>2</sub>, 4.0Cu(N)-1.6Cu(S)/TiO<sub>2</sub> has less Cu sites but more S sites exposed on the surface, and it exhibits lower reducibility of CuO species but increased surface acidity owing to the strong acid sites associated with sulfate species. These explain the lower activity and higher N<sub>2</sub> selectivity of 4.0Cu(N)-1.6Cu(S)/TiO<sub>2</sub> than those of 4.0Cu(N)/TiO<sub>2</sub>. The surface sulfates on 4.0Cu(N)-1.6Cu(S)/TiO<sub>2</sub> act as strong Brønsted acid sites, facilitating NH<sub>3</sub> adsorption and storage at high temperatures, which promotes reduction of the generated NO<em><sub>x</sub></em> via the internal selective catalytic reduction (i-SCR) mechanism, thereby enhancing N<sub>2</sub> selectivity.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"86 ","pages":"Article 108694"},"PeriodicalIF":6.3,"publicationDate":"2026-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146175088","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}
引用次数: 0
Effect of precursor stacking sequences on Cu₂ZnSnS₄ (CZTS) absorber layer properties 前驱体堆积顺序对Cu₂ZnSnS₄(CZTS)吸收层性能的影响
IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-04 DOI: 10.1016/j.surfin.2026.108675
Shou-Yi Kuo , Fang-I Lai , Kuo-Jen Lin , Jui-Fu Yang
CZTS absorber layers were grown on transparent FTO substrates by thermal evaporation and sulfurisation using three metallic precursor stacking sequences (Cu/Zn/Sn, Zn/Cu/Sn, and Zn/Sn/Cu) under identical conditions to isolate stacking-driven effects. Only the Cu/Zn/Sn/FTO configuration suppresses SnSₓ secondary phases and interfacial voids, whereas Zn-terminated stacks exhibit severe interfacial degradation. The extracted potential fluctuation parameters (γₒₚₜ) of 302, 490, and 663 meV indicate progressively enhanced electrostatic disorder and band-tail states from Cu/Zn/Sn/FTO to Zn/Sn/Cu/FTO. Despite reduced band tailing, temperature-dependent J-V analysis yields activation energies well below the band gap, demonstrating interface-limited rather than absorber-limited recombination. Consequently, the Cu/Zn/Sn/FTO device reaches 2.81% efficiency, while Zn-terminated devices fail to form stable junctions. This study establishes a mechanistic, quantitative link between precursor stacking, secondary-phase evolution, electronic disorder, and interface-limited losses in CZTS solar cells employing transparent FTO back contacts.
采用三种金属前驱体堆叠顺序(Cu/Zn/Sn、Zn/Cu/Sn和Zn/Sn/Cu),在相同条件下,通过热蒸发和硫化在透明FTO衬底上生长CZTS吸收层,以隔离堆叠驱动效应。只有Cu/Zn/Sn/FTO结构抑制了SnSₓ次级相和界面空洞,而Zn端叠则表现出严重的界面退化。提取的302、490和663 meV电位波动参数(γₒₚ)表明,从Cu/Zn/Sn/FTO到Zn/Sn/Cu/FTO的静电无序态和带尾态逐渐增强。尽管减少了带尾,但温度相关的J-V分析得出的活化能远低于带隙,证明了界面限制而不是吸收限制的复合。因此,Cu/Zn/Sn/FTO器件的效率达到2.81%,而Zn端接器件无法形成稳定的结。本研究在采用透明FTO背触点的CZTS太阳能电池中建立了前驱体堆叠、二次相演化、电子无序和界面限制损耗之间的机制、定量联系。
{"title":"Effect of precursor stacking sequences on Cu₂ZnSnS₄ (CZTS) absorber layer properties","authors":"Shou-Yi Kuo ,&nbsp;Fang-I Lai ,&nbsp;Kuo-Jen Lin ,&nbsp;Jui-Fu Yang","doi":"10.1016/j.surfin.2026.108675","DOIUrl":"10.1016/j.surfin.2026.108675","url":null,"abstract":"<div><div>CZTS absorber layers were grown on transparent FTO substrates by thermal evaporation and sulfurisation using three metallic precursor stacking sequences (Cu/Zn/Sn, Zn/Cu/Sn, and Zn/Sn/Cu) under identical conditions to isolate stacking-driven effects. Only the Cu/Zn/Sn/FTO configuration suppresses SnSₓ secondary phases and interfacial voids, whereas Zn-terminated stacks exhibit severe interfacial degradation. The extracted potential fluctuation parameters (γₒₚₜ) of 302, 490, and 663 meV indicate progressively enhanced electrostatic disorder and band-tail states from Cu/Zn/Sn/FTO to Zn/Sn/Cu/FTO. Despite reduced band tailing, temperature-dependent J-V analysis yields activation energies well below the band gap, demonstrating interface-limited rather than absorber-limited recombination. Consequently, the Cu/Zn/Sn/FTO device reaches 2.81% efficiency, while Zn-terminated devices fail to form stable junctions. This study establishes a mechanistic, quantitative link between precursor stacking, secondary-phase evolution, electronic disorder, and interface-limited losses in CZTS solar cells employing transparent FTO back contacts.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"86 ","pages":"Article 108675"},"PeriodicalIF":6.3,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146175060","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}
引用次数: 0
Performance enhancement of indium gallium zinc oxide thin-film transistors through optimization of the octadecylphosphonic acid self-assembled monolayer process 优化十八烷基膦酸自组装单层工艺提高氧化铟镓锌薄膜晶体管性能
IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-04 DOI: 10.1016/j.surfin.2026.108677
Bin Wang , Xindi Xu , Feilian Chen , Yan Yan , Ye Zhou , Suting Han , Meng Zhang
This study is the first to systematically optimize the thermal evaporation process of octadecylphosphonic acid (ODPA) self-assembled monolayers (SAMs) to enhance the performance of indium gallium zinc oxide (IGZO) thin-film transistors (TFTs). By carefully optimizing key parameters, including ODPA concentration, heating time, substrate temperature, and evaporation duration, precise control over the quality and surface hydrophobicity of ODPA SAMs is achieved, leading to the successful fabrication of high-performance IGZO TFTs. As a result, the optimized devices exhibit outstanding electrical characteristics, achieving a high field-effect mobility of 31.76 cm2V‒1s‒1. The underlying mechanism by which ODPA SAMs enhance device performance is thoroughly investigated. This work not only demonstrates the potential of ODPA SAMs in boosting IGZO TFT performance but also offers a valuable process reference for the future integration of SAMs in metal oxide thin-film electronics.
本研究首次系统优化了十八烷基膦酸(ODPA)自组装单层膜(SAMs)的热蒸发工艺,以提高氧化铟镓锌(IGZO)薄膜晶体管(TFTs)的性能。通过精心优化关键参数,包括ODPA浓度、加热时间、衬底温度和蒸发时间,实现了对ODPA SAMs质量和表面疏水性的精确控制,从而成功制造了高性能IGZO tft。结果表明,优化后的器件具有出色的电特性,实现了31.76 cm2V-1s-1的高场效应迁移率。对ODPA SAMs提高器件性能的基本机制进行了深入的研究。这项工作不仅证明了ODPA SAMs在提高IGZO TFT性能方面的潜力,而且为未来在金属氧化物薄膜电子器件中集成SAMs提供了有价值的工艺参考。
{"title":"Performance enhancement of indium gallium zinc oxide thin-film transistors through optimization of the octadecylphosphonic acid self-assembled monolayer process","authors":"Bin Wang ,&nbsp;Xindi Xu ,&nbsp;Feilian Chen ,&nbsp;Yan Yan ,&nbsp;Ye Zhou ,&nbsp;Suting Han ,&nbsp;Meng Zhang","doi":"10.1016/j.surfin.2026.108677","DOIUrl":"10.1016/j.surfin.2026.108677","url":null,"abstract":"<div><div>This study is the first to systematically optimize the thermal evaporation process of octadecylphosphonic acid (ODPA) self-assembled monolayers (SAMs) to enhance the performance of indium gallium zinc oxide (IGZO) thin-film transistors (TFTs). By carefully optimizing key parameters, including ODPA concentration, heating time, substrate temperature, and evaporation duration, precise control over the quality and surface hydrophobicity of ODPA SAMs is achieved, leading to the successful fabrication of high-performance IGZO TFTs. As a result, the optimized devices exhibit outstanding electrical characteristics, achieving a high field-effect mobility of 31.76 cm<sup>2</sup>V<sup>‒1</sup>s<sup>‒1</sup>. The underlying mechanism by which ODPA SAMs enhance device performance is thoroughly investigated. This work not only demonstrates the potential of ODPA SAMs in boosting IGZO TFT performance but also offers a valuable process reference for the future integration of SAMs in metal oxide thin-film electronics.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"85 ","pages":"Article 108677"},"PeriodicalIF":6.3,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192252","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}
引用次数: 0
Ultrasonic regulation and molecular dynamics simulation of adhesion and self-healing properties of SBR-modified asphalt sbr改性沥青黏附与自愈性能的超声调控及分子动力学模拟
IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-04 DOI: 10.1016/j.surfin.2026.108676
Jie Ren , Ruien Yu , Xiaohan Li , Wei Wang , Xueliang Cui , Xiaowen Chen , Xijing Zhu
Modified asphalt, as the most widely used road material, possesses excellent high-temperature stability and low-temperature crack resistance. However, as the usage time increases, issues such as insufficient self-healing capability and deterioration of aggregate-asphalt interface adhesion gradually emerge. To address this issue, this paper introduces an ultrasonic process into the preparation of SBR-modified asphalt. The self-healing and adhesion properties of the asphalt after ultrasonic treatment are analyzed through performance tests and molecular simulations. The experimental results indicate that when ultrasonic treatment was applied at 420 W for 8 min, the sample achieved the minimum mass change rate and optimal adhesion performance. Meanwhile, the asphalt exhibited the fastest crack healing rate, significantly enhancing the self-healing capability of the SBR-modified asphalt. Additionally, molecular dynamics simulations were employed to investigate the effects of ultrasonic treatment on the asphalt molecular model. Analysis of the adhesion energy and mean square displacement (MSD) in the aggregate adhesion model revealed that ultrasonic treatment significantly enhances the interfacial adhesion between asphalt and aggregate. Analysis of the density recovery curve, fractional free volume (FFV), and relative concentration of the self-healing model revealed that the self-healing performance reached its optimum at 400 ps of ultrasonication. The ultrasonic treatment enhanced molecular mobility and diffusion capacity.
改性沥青作为应用最广泛的道路材料,具有优异的高温稳定性和低温抗裂性。但随着使用时间的延长,自愈能力不足、集料-沥青界面附着力恶化等问题逐渐显现。为了解决这一问题,本文将超声波法引入到sbr改性沥青的制备中。通过性能试验和分子模拟分析了超声处理后沥青的自愈性和粘附性。实验结果表明,当420 W超声处理8 min时,样品的质量变化率最小,粘附性能最佳。同时,沥青的裂缝愈合速度最快,显著增强了sbr改性沥青的自愈能力。此外,采用分子动力学模拟研究了超声处理对沥青分子模型的影响。对骨料黏附模型中的黏附能和均方位移(MSD)进行分析,发现超声处理显著增强了沥青与骨料界面的黏附力。对自愈模型的密度恢复曲线、自由体积分数(FFV)和相对浓度的分析表明,在400 ps的超声作用下,自愈性能达到最佳。超声处理提高了分子的迁移率和扩散能力。
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引用次数: 0
Graphene-coated stainless steel for oxidation resistance: Suppressing oxide growth and stabilizing dielectric properties under thermal treatment 用于抗氧化的石墨烯涂层不锈钢:在热处理下抑制氧化物生长和稳定介电性能
IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-04 DOI: 10.1016/j.surfin.2026.108686
Hervin Maulina , Rizky Pratama Nugroho , Eri Widianto , Nawa Yunia Ekariyani , Fahrudin Nugroho , Moh.Edi Wibowo , Iman Santoso
Graphene offers a promising pathway to enhance the oxidation resistance and dielectric stability of metallic substrates exposed to high temperatures. This study explores the role of graphene as a protective barrier on austenitic stainless-steel SS-201 subjected to thermal oxidation at 400 °C for various durations. Reflectance spectroscopy combined with Bruggeman Effective Medium Approximation (EMA) modeling was employed to extract the complex dielectric functions and evaluate oxide thickness and composition. The uncoated SS-201 samples exhibited progressive oxide layer growth dominated by Fe2O3, characterized by increasing dielectric constants and reduced reflectance. In contrast, graphene-coated SS-201 (SS/Gr) demonstrated significantly suppressed oxide formation, predominating Cr2O3, and stable dielectric properties over time. Band alignment analysis revealed a type-II heterojunction at the oxide/graphene interface, facilitating electron transfer from the oxide to graphene, contributing to interfacial electrostatic stabilization. These findings underscore graphene’s dual function as both a physical oxygen diffusion barrier and an interfacial charge modulator, offering an effective strategy for enhancing the durability and optical performance of stainless steel in thermally oxidative environments.
石墨烯为提高高温下金属衬底的抗氧化性和介电稳定性提供了一条很有前途的途径。本研究探讨了石墨烯作为奥氏体不锈钢SS-201在400°C下不同时间热氧化的保护屏障的作用。利用反射光谱法结合Bruggeman有效介质近似(EMA)模型提取复合介电函数,评估氧化物的厚度和成分。未涂覆的SS-201样品表现出以Fe2O3为主的氧化层逐渐生长,其特征是介电常数增加,反射率降低。相比之下,石墨烯涂层的SS-201 (SS/Gr)表现出明显抑制氧化物的形成,主要是Cr2O3,并且随着时间的推移具有稳定的介电性能。带对分析显示,氧化物/石墨烯界面处存在ii型异质结,促进了电子从氧化物向石墨烯的转移,有助于界面静电稳定。这些发现强调了石墨烯作为物理氧扩散屏障和界面电荷调制器的双重功能,为提高不锈钢在热氧化环境中的耐久性和光学性能提供了有效的策略。
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Surfaces and Interfaces
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