Surfaces and Interfaces最新文献_第8页

Ultrasonic synthesis of MOF-based hybrid composite for electrochemical detection of furazolidone antibiotic in food and biological samples 超声合成基于 MOF 的混合复合材料，用于电化学检测食品和生物样品中的呋喃唑酮抗生素

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2024-11-02 DOI: 10.1016/j.surfin.2024.105384

Pandiaraja Varatharajan , Umamaheswari Rajaji , S. Kutii Rani , Nagamalai Vasimalai , Mani Govindasamy

This study reveals the development of a new combination of Bi-MOF/ functionalized carbon nanofiber (f-CNF) composite modified electrode for the electrochemical sensing of Furazolidone (FUZ) antibiotics. FUZ is used to prevent bacterial infections in animals, and an overdose of FUZ leads to several health issues. Bi-MOF/f-CNF provide excellent surface area, high conductivity, and electrocatalytic activity for the effective detection of FUZ. Various characterization techniques were used to analyze the structural, morphological and compositional properties of Bi-MOF/f-CNF. The fabricated composite coated onto glassy carbon electrode (GCE) and rotating disk glassy carbon electrode (RDGCE) to study its electrocatalytic behavior using different voltammetry techniques. Cyclic Voltammetry (CV) and Electrochemical Impedance Spectroscopy (EIS) analysis of the electrode material confirmed its high electroactive surface area, low charge transfer resistance, and excellent charge transfer ability. The electrochemical quantification of FUZ was performed using differential pulse voltammetry (DPV) and amperometric (i-t) techniques. The linear range, limit of detection (LOD) and sensitivity are 0.199 to 238 μM, 20.8 nM and 43.99 μA μM⁻¹ cm⁻², respectively, as determined by the DPV technique. Additionally, the LOD, linear range and sensitivity were obtained as 3.64 nM, 0.002 to 700 μM and 0.827 μA μM⁻¹ cm⁻², respectively using i-t quantification technique. The invented electrode material exhibits better stability in the presence of other interference molecules and it shows good repeatability and reproducibility for the detection of FUZ. Due to the excellent analytical properties, the Bi-MOF/f-CNF modified electrode could be the potential contender for the electrochemical detection of FUZ in the real samples.

本研究揭示了一种新的 Bi-MOF/ 功能化碳纳米纤维（f-CNF）复合修饰电极组合的开发，用于呋喃唑酮（FUZ）抗生素的电化学传感。FUZ 用于预防动物细菌感染，过量使用 FUZ 会导致多种健康问题。Bi-MOF/f-CNF 具有优异的比表面积、高导电性和电催化活性，可有效检测 FUZ。我们采用了多种表征技术来分析 Bi-MOF/f-CNF 的结构、形态和组成特性。将制备的复合材料涂覆到玻璃碳电极（GCE）和旋转盘玻璃碳电极（RDGCE）上，使用不同的伏安法技术研究其电催化行为。对电极材料的循环伏安法（CV）和电化学阻抗谱法（EIS）分析证实，该电极材料具有较高的电活性表面积、较低的电荷转移电阻和出色的电荷转移能力。利用差分脉冲伏安法（DPV）和安培法（i-t）技术对 FUZ 进行了电化学定量。经 DPV 技术测定，其线性范围、检出限和灵敏度分别为 0.199 至 238 μM、20.8 nM 和 43.99 μA μM-1 cm-2。此外，采用 i-t 定量技术测定的 LOD、线性范围和灵敏度分别为 3.64 nM、0.002 至 700 μM 和 0.827 μA μM-1 cm-2。所发明的电极材料在其他干扰分子存在的情况下表现出更好的稳定性，而且在检测 FUZ 方面具有良好的重复性和再现性。由于其优异的分析性能，Bi-MOF/f-CNF 修饰电极有可能成为实际样品中 FUZ 电化学检测的潜在竞争者。

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引用次数: 0

Strain induced nitrobenzene sensing performance of MoSi2N4 monolayer: Investigation from density functional theory 单层 MoSi2N4 的应变诱导硝基苯传感性能：密度泛函理论研究

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2024-11-02 DOI: 10.1016/j.surfin.2024.105386

A T Sathya , Manikandan Kandasamy , Shreya G sarkar , Brahmananda Chakraborty

The observing of environmental contaminant of Nitrobenzene (NB), from effluent discharges is a critical component of the surveillance to be conducted by public authorities and private sectors. By the way, the present work examines the NB adsorption behaviour of recently synthesized two-dimensional (2D) material MoSi₂N₄ through density functional theory (DFT). We observed that when increasing the percentage of strain (2, 4, 6 and 10 %) the adsorption energy also increasing reasonably compared to the unstrained case. The bandgap reduction was observed when gas molecule interacts with the strained MoSi₂N₄ and also the Bader charge calculation claims that the quantity of charge transferred between orbitals of N 2p of MoSi₂N₄ and the O 2p of NB. 4 % strain shows reasonable binding energy of 1.0201 eV with recovery time of 3.15 min. Moreover, there is strong bonding between N of MoSi₂N₄ and O of NB as evidenced from wavefunction analysis. 10 % strained system is stable at 600 K, which is examined through ab initio molecular dynamics study. The present theoretical investigation validates the 4 % strained MoSi₂N₄ can be fabricated as a sensor to detect the NB gas molecule.

观察污水排放中的环境污染物硝基苯（NB）是公共当局和私营部门进行监测的重要组成部分。本研究通过密度泛函理论（DFT）研究了最近合成的二维（2D）材料 MoSi2N4 的 NB 吸附行为。我们观察到，当增加应变百分比（2%、4%、6% 和 10%）时，吸附能与未应变情况相比也有合理的增加。当气体分子与受应变的 MoSi2N4 相互作用时，我们观察到带隙减小了，而且根据 Bader 电荷计算，MoSi2N4 的 N 2p 轨道与 NB 的 O 2p 轨道之间的电荷转移量也减小了。4 % 的应变显示出合理的结合能为 1.0201 eV，恢复时间为 3.15 分钟。此外，波函数分析表明，MoSi2N4 的 N 和 NB 的 O 之间存在很强的结合。通过 ab initio 分子动力学研究，10% 的应变体系在 600 K 时是稳定的。本理论研究验证了 4% 的应变 MoSi2N4 可以制作成检测 NB 气体分子的传感器。

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引用次数: 0

Biofabrication, characterization and unveiling the biological potential of zinc oxide nanoparticles from bacterium Bacillus pacificus KR A1 太平洋芽孢杆菌 KR A1 纳米氧化锌的生物制造、表征和生物潜力揭示

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2024-11-02 DOI: 10.1016/j.surfin.2024.105382

Durairaj Karthick Rajan , Jinzheng Wu , Hao Li , Kaitian Zhang , Shubing Zhang

The utilization of cell free supernatant for synthesizing nanomaterials has been considered as an innovative approach. This investigation aims to fabricate a ZnO NPs using the cell free supernatant of Bacillus pacificus KR A1. The prepared nanomaterials were systematically characterized by UV-DRS, FT-IR, XRD, HR-TEM, XPS and elemental mapping (EDX) techniques. The optical band gap energy of Bacillus pacificus ZnO NPs (Bp-ZnO NPs) was observed as 3.25 eV. The XRD analysis revealed that Bp-ZnO NPs were hexagonal wurtzite structures with 50 nm crystallite size. Furthermore, XPS data revealed the elements present in Bp-ZnO NPs. The HR-TEM analysis revealed that most of the particles were spherical in shape with an average calculated particle size of 20 nm with a lattice fringe range of 0.246 nm. In addition, Bp-ZnO NPs showed promising antibiofilm properties against Bacillus cereus and Vibrio alginolyticus at 100 μg/mL concentration. Furthermore, MDA-MB-231 cells treated with an IC₅₀ concentration showed changes in cell morphology including apoptosis, cell shrinkage and nuclear fragmentation. However, HUVEC cells treated with higher concentration (40 µg/mL) of Bp-ZnO NPs displayed less toxicity and 86.3 % of cells are viable. In summary, Bp-ZnO NPs could serve as a promising material for biomedical claims.

利用细胞游离上清液合成纳米材料被认为是一种创新方法。本研究旨在利用太平洋芽孢杆菌 KR A1 的细胞游离上清液制备氧化锌纳米粒子。制备的纳米材料通过 UV-DRS、FT-IR、XRD、HR-TEM、XPS 和元素图谱（EDX）技术进行了系统表征。观察到太平洋芽孢杆菌氧化锌纳米粒子（Bp-ZnO NPs）的光带隙能为 3.25 eV。XRD 分析表明，Bp-ZnO NPs 为六方菱面体结构，晶粒大小为 50 纳米。此外，XPS 数据还揭示了 Bp-ZnO NPs 中存在的元素。HR-TEM 分析表明，大多数颗粒呈球形，平均计算粒度为 20 纳米，晶格边缘范围为 0.246 纳米。此外，在 100 μg/mL 浓度下，Bp-ZnO NPs 对蜡样芽孢杆菌和藻溶弧菌具有良好的抗生物膜特性。此外，以 IC50 浓度处理的 MDA-MB-231 细胞显示出细胞形态的变化，包括细胞凋亡、细胞萎缩和核破碎。然而，用较高浓度（40 微克/毫升）的 Bp-ZnO NPs 处理的 HUVEC 细胞毒性较小，86.3% 的细胞存活。总之，Bp-ZnO NPs 可以作为一种很有前景的材料用于生物医学领域。

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引用次数: 0

Physicochemical, optical and magnetic properties of ZrO2/Fe2O3 nanocomposite and its application in photocatalysis and antibacterial treatment ZrO2/Fe2O3 纳米复合材料的物理化学、光学和磁学特性及其在光催化和抗菌处理中的应用

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2024-11-01 DOI: 10.1016/j.surfin.2024.105278

Surya Prabha A , Matharasi A , Vinisha V , Hannah Priya G , Alinda Shaly A , Arul Martin Mani J , Mary Linet J

In this work ZrO₂/Fe₂O₃ nanocomposite was synthesised through hydrothermal method using an innovative approach. X-ray diffraction (XRD) analysis revealed the formation of tetragonal ZrO₂ and α-Fe₂O₃ in the nanocomposite. The FTIR spectra of the prepared samples exhibited characteristic peaks corresponding to ZrO₂ and Fe₂O₃ and UV–Visible spectroscopy reveals that the nanocomposite exhibits a significantly lesser bandgap than the pure nanoparticles as determined by the Kubelka Munk function used for bandgap computation. Photoluminescence analysis substantiates the reduction in the recombination rate in the ZrO₂/Fe₂O₃ nanocomposite as compared to the pure ZrO₂ nanoparticles. Reduction in the bandgap as well as the recombination rate makes the nanocomposite favourable in the photocatalytic treatment of organic pollutants. Raman analysis was carried out to study the vibrational characteristics of the samples. Further, the prepared nanocomposite was examined for its applicability in photocatalysis, by analysing its degradation ability on Eosin yellow and Eosin Blue dyes under white light LED irradiation. The composite exhibited significant degradation ability than the pure nanoparticles, which makes it an ideal candidate for the treatment of organic pollutants. The nanocomposite exhibited ferromagnetic behaviour as confirmed through Vibrating sample Magnetometry, so it can be easily retrieved after the treatment. The prepared ZrO₂/Fe₂O₃ nanocomposite was tested for its antibacterial efficacy against two Gram positive bacteria (Enterococcus faecalis, Staphylococcus aureus) and two Gram negative bacteria (Escherichia coli, Pseudomonas aeruginosa). From the antibacterial studies it was validated that the nanocomposite exhibited significant antibacterial efficiencies against the bacteria. Hence the prepared nanocomposite has been proved to be a potential candidate for the treatment of organic pollutants as well as for antibacterial treatment.

本研究采用创新方法，通过水热法合成了 ZrO2/Fe2O3 纳米复合材料。X 射线衍射（XRD）分析表明，纳米复合材料中形成了四方 ZrO2 和 α-Fe2O3。所制备样品的傅立叶变换红外光谱显示出与 ZrO2 和 Fe2O3 相对应的特征峰，紫外-可见光谱显示，根据用于计算带隙的 Kubelka Munk 函数测定，纳米复合材料的带隙明显小于纯纳米粒子。光致发光分析证实，与纯 ZrO2 纳米粒子相比，ZrO2/Fe2O3 纳米复合材料的重组率降低了。带隙和重组率的降低使纳米复合材料有利于有机污染物的光催化处理。通过拉曼分析研究了样品的振动特性。此外，还通过分析制备的纳米复合材料在 LED 白光照射下对曙红黄和曙红蓝染料的降解能力，考察了其在光催化中的适用性。该复合材料的降解能力明显优于纯纳米粒子，因此成为处理有机污染物的理想候选材料。振动样品磁强计证实，该纳米复合材料具有铁磁性，因此在处理后很容易回收。对制备的 ZrO2/Fe2O3 纳米复合材料进行了抗菌测试，测试其对两种革兰氏阳性细菌（粪肠球菌、金黄色葡萄球菌）和两种革兰氏阴性细菌（大肠杆菌、绿脓杆菌）的抗菌效果。抗菌研究证实，纳米复合材料对细菌具有显著的抗菌效果。因此，所制备的纳米复合材料已被证明是处理有机污染物和抗菌处理的潜在候选材料。

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引用次数: 0

Enhanced spintronic and electronic properties in MTe2-GdCl2 (M=Mo, W) heterojunctions 增强 MTe2-GdCl2（M=Mo，W）异质结的自旋电子特性

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2024-10-31 DOI: 10.1016/j.surfin.2024.105364

Anwar Ali , Bin Lu , Iltaf Muhammad , Ismail Shahid , Iqtidar Ahmad , Nayab Arif , Wei Tang , Fuming Xu , Yu-Jia Zeng

Two-dimensional ferromagnetic heterojunctions with direct bandgaps and high Curie temperatures (T_C) are promising candidates for applications in nanoelectronics and spintronics. Here, we design a Mo(W)Te₂-GdCl₂ heterojunction by integrating experimentally synthesized monolayer Mo(W)Te₂ with recently predicted ferromagnetic monolayer GdCl₂. Our first-principles calculations reveal that these heterojunctions display a type-II (staggered) band alignment with a narrow direct bandgap ranging from 1.10 to 1.23 eV, using the HSE06 method. We have incorporated spin-orbit coupling and conducted Monte Carlo simulations to precisely estimate the magnetic ground states of these systems. We find that spin-orbit coupling plays a crucial role in the valence band splitting at the K-point in both heterojunctions. The magnetic anisotropy, T_C, and optical performance of individual monolayers are enhanced within these heterojunctions. Under compressive strain, the T_C of the heterojunctions increases significantly, reaching about 278 K at -7 % strain, due to strengthened super-exchange interactions between Gd-d and Cl-p orbitals and enhanced interlayer charge transfer. In addition, the band alignment shifts from type-II to type-I under -3 % compressive strain, while tensile strain maintains the type-II band alignment. Our findings offer a viable pathway for developing ferromagnetic semiconducting heterojunctions suitable for nanoelectronic and spintronic applications.

具有直接带隙和高居里温度 (TC) 的二维铁磁异质结在纳米电子学和自旋电子学中的应用前景广阔。在这里，我们通过将实验合成的单层 Mo(W)Te₂ 与最近预测的铁磁单层 GdCl2 相结合，设计出了 Mo(W)Te₂-GdCl₂ 异质结。我们使用 HSE06 方法进行的第一原理计算显示，这些异质结显示出 II 型（交错）带排列，直接带隙很窄，在 1.10 至 1.23 eV 之间。我们加入了自旋轨道耦合，并进行了蒙特卡罗模拟，以精确估计这些系统的磁基态。我们发现，自旋轨道耦合在这两种异质结的 K 点价带分裂中起着至关重要的作用。在这些异质结中，单个单层的磁各向异性、TC 和光学性能都得到了增强。在压缩应变作用下，异质结的 TC 显著增加，在应变为 -7% 时达到约 278 K，这是由于 Gd-d 和 Cl-p 轨道之间的超交换相互作用增强以及层间电荷转移增强所致。此外，在-3%的压缩应变下，带排列从II型转变为I型，而拉伸应变则保持了II型带排列。我们的发现为开发适用于纳米电子和自旋电子应用的铁磁半导体异质结提供了一条可行的途径。

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引用次数: 0

First-principles study of WS2 monolayer decorated with noble metals (Pt, Rh, Ir) as the promising candidates to detect nitrogenous poisonous gases 贵金属（铂、铑、铱）装饰的 WS2 单层的第一性原理研究，有望用于检测含氮有毒气体

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2024-10-31 DOI: 10.1016/j.surfin.2024.105363

Huihui Xiong , Shulin Zhang , Yingying Ma , Yifu Zhang , Haojie Huang , Junhui Li , Chengcheng Sun , Xiaocong Zhong

Rapid identification of nitrogenous toxic gases (NPGs, including NO, NO₂, NH₃, and HCN) emitted from industrial processes is essential for environmental preservation. In this research, the first-principles calculations have been employed to systematically investigate the adsorption behavior and sensing characteristics of Pt, Rh, Ir-modified WS₂ monolayers (Pt-WS₂, Rh-WS₂, and Ir-WS₂) towards these NPGs, with the aim of assessing the potential of WS₂-based gas sensors for NPG detection. The results show that Pt, Rh, and Ir atoms can be stably anchored on the WS₂ surface, enhancing its chemical stability and the quantity of active sites. Additionally, the strong orbital hybridization between these noble metal atoms and gas molecules enhances the adsorption capacity of WS₂, markedly boosting the adsorption potency of these modified substances towards NPGs (E_ads≥−0.69 eV) while maintaining high selectivity toward NPGs in the presence of interfering gases (H₂O, N₂, CO₂). Analysis of the density of states, charge density distribution, and electron localization function indicates weak chemical adsorption of HCN on Pt-WS₂, Rh-WS₂, and Ir-WS₂, while strong chemical adsorption is observed for NO, NO₂, and NH₃. Furthermore, the adsorption of NO and NO₂ leads to significant band gap changes (∆E_g > 30 %) of Pt-WS₂, Rh-WS₂, and Ir-WS₂, and the response of work function to NH₃ and HCN adsorption is similarly pronounced (∆Φ > 15 %). Finally, analysis of recovery time indicates that Pt-WS₂ and Rh-WS₂ can serve as work function gas sensors for HCN and as adsorbents for NO, NO₂, and NH₃ at room temperature, whereas Ir-WS₂ can function as a reusable gas sensor for the effective detection of HCN at high temperature. This investigation establishes a robust theoretical framework for the development and manufacture of high-performance WS₂-based gas sensors.

快速识别工业生产过程中排放的含氮有毒气体（NPGs，包括 NO、NO2、NH3 和 HCN）对环境保护至关重要。本研究利用第一性原理计算系统地研究了 Pt、Rh、Ir 改性 WS₂单层（Pt-WS2、Rh-WS2 和 Ir-WS2）对这些 NPG 的吸附行为和传感特性，旨在评估基于 WS2 的气体传感器检测 NPG 的潜力。结果表明，铂、铑和铱原子可以稳定地固定在 WS2 表面，从而提高了其化学稳定性和活性位点的数量。此外，这些贵金属原子与气体分子之间的强轨道杂化增强了 WS₂的吸附能力，显著提高了这些修饰物质对 NPG 的吸附效力（Eads≥-0.69 eV），同时在干扰气体（H2O、N2、CO2）存在的情况下保持了对 NPG 的高选择性。对状态密度、电荷密度分布和电子定位功能的分析表明，HCN 在 Pt-WS2、Rh-WS2 和 Ir-WS2 上的化学吸附较弱，而对 NO、NO2 和 NH3 的化学吸附较强。此外，NO 和 NO₂ 的吸附导致 Pt-WS2、Rh-WS2 和 Ir-WS2 的带隙发生显著变化（ΔEg > 30 %），功函数对 NH₃ 和 HCN 吸附的响应同样明显（ΔΦ > 15 %）。最后，对回收时间的分析表明，Pt-WS2 和 Rh-WS2 可作为工作功能气体传感器，在室温下检测 HCN 和吸附 NO、NO2 和 NH3，而 Ir-WS2 可作为可重复使用的气体传感器，在高温下有效检测 HCN。这项研究为开发和制造基于 WS₂的高性能气体传感器建立了坚实的理论框架。

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引用次数: 0

Eco-friendly synthesis of Nd³⁺-doped Eu₂O₃ nanoparticles for enhanced dye-sensitized solar cells utilizing oxalis Corniculata leaf extract 利用草珊瑚叶提取物以生态友好方式合成掺杂 Nd³⁺ Eu₂O₃纳米粒子，用于增强染料敏化太阳能电池

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2024-10-31 DOI: 10.1016/j.surfin.2024.105361

Shelan M. Mustafa

An environmentally friendly synthesis of Nd³⁺-doped Eu₂O₃ nanoparticles (NPs) was developed using Oxalis Corniculata leaf (OCL) extract to enhance the performance of dye-sensitized solar cells (DSSCs). The as-synthesized NPs were annealed at 600 °C to improve their crystallinity. X-ray diffraction and field-emission scanning electron microscopy revealed high crystallinity and a sub-100 nm spherical morphology. Annealing reduced the NP size from ∼85 nm to ∼45 nm and decreased the bandgap from 4.97 eV to 4.62 eV, enhancing low-energy photon absorption. Fourier-transform infrared spectroscopy showed changes in the chemical bonding environment, with a higher presence of dangling bonds in the as-prepared NPs compared to the 600 °C-annealed NPs, likely due to the OCL extract. Photoluminescence spectra confirmed strong red emission peaks at 580 nm and 612 nm, with a slight reduction in the full width at half maximum of the electric dipole transition after annealing. Integrating these NPs into TiO₂ matrices in DSSCs improved power conversion efficiency to 8.58%, outperforming both as-prepared NPs (6.88%) and bare TiO₂ cells (5.05%). This green synthesis approach offers a sustainable pathway for slightly enhancing performance of photovoltaic devices, with additional potential for UV-shielding applications when incorporated into PVA films.

为了提高染料敏化太阳能电池（DSSC）的性能，研究人员利用牛樟芝叶（OCL）提取物开发了一种环境友好型掺杂 Nd³⁺ Eu₂O₃纳米粒子（NPs）合成方法。合成的 NPs 在 600 °C 下退火，以提高其结晶度。X 射线衍射和场发射扫描电子显微镜显示出高结晶度和亚 100 纳米球形形态。退火使 NP 尺寸从 ∼85 nm 减小到 ∼45 nm，带隙从 4.97 eV 减小到 4.62 eV，从而增强了对低能光子的吸收。傅立叶变换红外光谱显示了化学键环境的变化，与 600 °C 退火的 NPs 相比，制备的 NPs 中悬空键的存在率更高，这可能是由于 OCL 提取物的缘故。光致发光光谱证实，在 580 纳米和 612 纳米处有强烈的红色发射峰，退火后电偶极子转变的半最大全宽略有减小。将这些 NPs 集成到 DSSC 中的 TiO₂ 基质中，可将功率转换效率提高到 8.58%，优于制备的 NPs（6.88%）和裸 TiO₂ 电池（5.05%）。这种绿色合成方法提供了一条可持续发展的途径，可略微提高光伏设备的性能，在加入 PVA 薄膜后还具有紫外线屏蔽应用的潜力。

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引用次数: 0

First-principles study of selective CO2 activation to methanol on PdZn/TiO2: Unveiling Zn/Pd ratio on catalysis performance 在 PdZn/TiO2 上选择性活化二氧化碳制甲醇的第一性原理研究：揭示锌/钯比例对催化性能的影响

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2024-10-30 DOI: 10.1016/j.surfin.2024.105374

Jie Yu , Xiuqin Zhang , Zhe Zheng , Junyao Chen , Kai Tan , Xin Lu

In this study, a series of Pd_(8-n)Zn_n/TiO₂(n=0–8) were investigated via density functional theory (DFT) to understand the influence of Zn/Pd ratio on their catalysis performance of conversion CO₂ to methanol. It is revealed that Zn prefers to replace the bottom-layered Pd when its molar concentration in composition increases. For all surface models, interface between cluster and support plays a key role in CO₂ stabilization and activation. Increasing Zn/Pd ratio could weaken the binding strength of CO₂ over catalyst, which further hinders the “RWGS” pathway while promotes the “Formate” pathway. Based on the calculation results, a Brønsted–Evans–Polanyi (BEP) relation between the activation barrier (E_a) of key elementary steps from both mechanisms and the binding strength of key intermediates has been established, from which the optimum Zn/Pd ratio leading to the best catalysis performance has been determined. Moreover, it is found that water inclusion in the system does not change the E_a of rate-determining step much even though it has a promotion effect on OH formation steps. Overall, this work provides some meaningful insight into the influence of cluster composition on the catalysis performance of PdZn-based catalyst and provides valuable information about rational design of the supported bimetallic catalyst.

本研究通过密度泛函理论（DFT）研究了一系列 Pd(8-n)Znn/TiO2(n=0-8)，以了解 Zn/Pd 比率对其将 CO2 转化为甲醇的催化性能的影响。结果表明，当 Zn 在组成中的摩尔浓度增加时，它更倾向于取代底层的 Pd。在所有表面模型中，团簇和支撑物之间的界面在二氧化碳的稳定和活化中起着关键作用。提高 Zn/Pd 比率会削弱二氧化碳在催化剂上的结合强度，从而进一步阻碍 "RWGS "途径，促进 "甲酸盐 "途径。根据计算结果，建立了两种机理中关键基本步骤的活化势垒（Ea）与关键中间产物结合强度之间的布伦斯特-埃文斯-波兰尼（BEP）关系，并据此确定了催化性能最佳的最佳 Zn/Pd 比。此外，研究还发现，尽管水对羟基形成步骤有促进作用，但在体系中加入水对速率决定步骤的 Ea 变化不大。总之，这项工作就簇组成对 PdZn 基催化剂催化性能的影响提供了一些有意义的见解，并为合理设计支撑双金属催化剂提供了有价值的信息。

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引用次数: 0

Reliable transfer enabled by UV-curable stamp with tunable rigidity 可调节硬度的紫外线固化印章可实现可靠的转印

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2024-10-30 DOI: 10.1016/j.surfin.2024.105348

Lei Chen , Yuan Niu , Cuihong Liu , Runhong Fan , Peng Liu , Dongxu Ma , Xiaoqing Zhang , Chengzhi Liu , Huigao Duan

Transfer printing enables the fabrication of flexible electronics by transferring devices from donor to receiver substrates. However, using an elastic stamp can cause strain and damage during transfer. A rigid stamp can solve this issue, but rigid materials are unsuitable for flexible electronics. In this study, we present a transfer approach using a UV-curable polyurethane acrylate film as a stamp with solvent-induced mechanical properties, from rigidity to elasticity. During the transfer, the UV-curable film is tuned to be rigid to prevent damage to the transferred materials caused by strain during peeling. The approach enables the intact transfer of metallic structures, including various multi-scale Ag patterns with the highest resolution of 10 μm, high transfer yield, and scalability. The interfacial mechanisms of metal transfer were analyzed. The results demonstrate that surface modification through increasing contact angles, improve the stability of metal transfer. When soaked in ethanol, the film becomes soft and elastic, making it an ideal flexible substrate for fabricating electronics, especially for applications in sensing, healthcare, and artificial skin.

通过转印，可以将器件从供体基底转印到受体基底，从而制造出柔性电子器件。然而，使用弹性印章可能会在转移过程中造成应变和损坏。刚性印章可以解决这个问题，但刚性材料不适合柔性电子器件。在本研究中，我们提出了一种使用紫外线固化聚氨酯丙烯酸酯薄膜作为印章的转移方法，这种印章具有溶剂诱导的机械特性，从刚性到弹性。在转移过程中，紫外线固化薄膜被调整为刚性，以防止在剥离过程中因应变而损坏转移材料。该方法实现了金属结构的完整转移，包括各种多尺度银色图案，最高分辨率达 10 μm，转移产量高，可扩展性强。对金属转移的界面机制进行了分析。结果表明，通过增大接触角进行表面改性可以提高金属转移的稳定性。当薄膜浸泡在乙醇中时，会变得柔软而富有弹性，使其成为制造电子器件的理想柔性基底，特别是在传感、医疗保健和人造皮肤方面的应用。

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引用次数: 0

Effective degradation of phenol by in-situ photocatalytic-Fenton-like technology with BiVO4/Bi2WO6/Ti3C2 QDs 利用 BiVO4/Bi2WO6/Ti3C2 QDs 原位光催化-类芬顿技术有效降解苯酚

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2024-10-30 DOI: 10.1016/j.surfin.2024.105315

Huining Zhang , Lihong Tian , Zongqian Zhang , Jianping Han , Zhiguo Wu , Zhiqiang Wei , Shaofeng Wang , Yang Cao , Seng Zhang , Yue Zhang

Photocatalytically coupled Fenton-like is an environmentally promising technology for water treatment. In this work, BiVO₄/Bi₂WO₆/Ti₃C₂ QDs composite photocatalysts (BBT) were prepared by hydrothermal and calcination methods to construct an in situ photocatalytic Fenton-like system. The photocatalytic degradation experiments were carried out under xenon lamp irradiation with phenol as the target pollutant. The BBT-2 photocatalyst could degrade 78.0% of phenol in 180 min. Compared with the catalyst without Ti₃C₂ QDs doping, the degradation efficiency was improved by 14%. The H₂O₂ yield of the BBT-2 catalyst reached 48.7 μM in the same time. Free radical trapping experiments showed that the BBT photocatalysts generated H₂O₂ by two-electron reduction of oxygen and hole oxidation of water. In addition, h⁺ and H₂O₂ play important roles in the phenol photocatalytic process during the degradation of phenol, and a possible reaction mechanism has been proposed. In this work, the combination of photocatalysis and Fenton-like reaction provides a solution for the green and sustainable degradation of highly toxic, difficult-to-degrade organic pollutants.

光催化耦合 Fenton-like 是一种具有环保前景的水处理技术。本研究采用水热法和煅烧法制备了 BiVO4/Bi2WO6/Ti3C2 QDs 复合光催化剂（BBT），构建了原位光催化 Fenton-like 系统。以苯酚为目标污染物，在氙灯照射下进行了光催化降解实验。BBT-2 光催化剂可在 180 分钟内降解 78.0% 的苯酚。与未掺杂 Ti3C2 QDs 的催化剂相比，降解效率提高了 14%。同时，BBT-2 催化剂的 H2O2 产率达到 48.7 μM。自由基捕获实验表明，BBT 光催化剂通过氧的双电子还原和水的空穴氧化产生 H2O2。此外，h+ 和 H2O2 在苯酚光催化降解过程中发挥了重要作用，并提出了可能的反应机理。在这项工作中，光催化与类 Fenton 反应的结合为高毒性、难降解有机污染物的绿色可持续降解提供了一种解决方案。

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引用次数: 0