Applied Surface Science Advances最新文献

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Eliminating surface charging in X-ray photoelectron spectroscopy of insulators for reliable bonding assignments 消除绝缘体 X 射线光电子能谱中的表面电荷，实现可靠的键合分配

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-11-15 DOI: 10.1016/j.apsadv.2024.100659

Grzegorz Greczynski, Jun Lu, Vladyslav Rogoz, Lars Hultman

Sample charging during X-ray photoelectron spectroscopy analyses of electrically insulating samples is a widely recognized challenge of this essential technique. If the electron loss caused by the photoelectric effect is not compensated due to specimens’ poor electrical conductivity, the positive charge building up in the surface region results in an uncontrolled shift of detected core level peaks to higher binding energy (BE). This seriously complicates chemical bonding assignment, which is based on measured peak positions, and accounts for a large spread in reported core level BE values. Here, we show that peaks from several industry-relevant oxides, serving as model insulators, typically displaced by several eV due to charging, shift back to positions characteristic of electrically-neutral samples following ex-situ capping with a few nm thick metallic layer with low affinity to oxygen. The effect is present only if the capping layers contain sufficiently large non-oxidized volume that provides long-range conduction paths to grounded Cu clamps, while being thin enough to allow for recording high quality spectra from the underlying insulators. The versatility of the charging elimination is demonstrated for different oxides/cap combinations, air exposure times, and sample types (including thin film and bulk specimens).

在对电绝缘样品进行 X 射线光电子能谱分析时，样品充电是这一重要技术面临的公认挑战。如果由于试样导电性差而无法弥补光电效应造成的电子损耗，那么表面区域积累的正电荷就会导致检测到的核级峰值不受控制地向更高的结合能（BE）移动。这严重影响了根据测量到的峰值位置进行的化学键分配，并导致报告的核心水平 BE 值存在较大差异。在这里，我们展示了几种工业相关氧化物的峰值，作为模型绝缘体，这些峰值通常会因充电而偏移几个 eV，在原位封盖几纳米厚的与氧亲和力低的金属层后，这些峰值会移回电中性样品的特征位置。只有当封盖层含有足够大的非氧化体积，为接地的铜夹钳提供长程传导路径，同时又足够薄以允许从底层绝缘体记录高质量光谱时，才会出现这种效应。针对不同的氧化物/封盖组合、空气暴露时间和样品类型（包括薄膜和块状试样），演示了充电消除的多功能性。

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引用次数: 0

Preface - Hot Topics in Surface Science: Z/S-scheme heterojunctions for photocatalytic applications 序言 - 表面科学热点话题：用于光催化应用的 Z/S 型异质结

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-11-15 DOI: 10.1016/j.apsadv.2024.100658

Akbar Mohammad , Mohamed Bouodina , S. Girish Kumar

引用次数: 0

The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study 甘油酸钙作为生物柴油合成过程中的活性物质的形成。DFT 研究

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-11-11 DOI: 10.1016/j.apsadv.2024.100657

A․J․González Fá , P. Bechthold , A. Juan , J.M. Marchetti

Numerous studies have reported that the addition of glycerol at the onset of an oil transesterification reaction with methanol, catalyzed by CaO, significantly accelerates the reaction. The role of glycerol, which is also a reaction product, is not yet fully understood. The formation of glycerolate structures, in both solid and polymeric forms, has been proposed to actively contribute to the reaction rate. In previous works, we have simulated the formation of incipient OH and ethoxide species on the CaO during ethanol adsorption, and bidentate species between formic acid and the surface. In the present work we have investigated, using DFT-based simulations, the possible initial stages in the formation of glycerolate on CaO (001) surfaces. Our results indicate the bonding of two OHs from glycerol with the surface. We also detected the possible rupture of these OHs by a strong decrease in the bonding order (BO), up to 75%. At the same time, the formation of O_glycerol―Ca bonds and the decrease in the BO of the surface Ca―O bonds of up to 61% are detected. A charge transfer from the surface to the molecule is also observed. Additionally, a detailed analysis of the changes in the geometry and electronic structure of the glycerol and the surface before and after adsorption is conducted.

许多研究报告指出，在 CaO 催化下，在油类与甲醇发生酯交换反应之初加入甘油，可显著加快反应速度。甘油也是一种反应产物，其作用尚未完全明了。有人提出，固体和聚合物形式的甘油酸酯结构的形成对反应速率有积极的促进作用。在之前的研究中，我们模拟了乙醇吸附过程中在 CaO 上形成的初生 OH 和乙氧物种，以及甲酸与表面之间的双齿型物种。在本研究中，我们利用基于 DFT 的模拟研究了甘油酸盐在 CaO (001) 表面形成的可能初始阶段。我们的研究结果表明，甘油中的两个羟基与表面结合。我们还通过键合阶（BO）的强烈下降（高达 75%）检测到了这些羟基的可能断裂。同时，我们还检测到甘油-钙键的形成，以及表面 Ca-O 键的键序（BO）降低达 61%。还观察到电荷从表面转移到分子。此外，还对甘油和表面在吸附前后的几何和电子结构变化进行了详细分析。

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引用次数: 0

Microstructural characterization and corrosion analysis of HA/TiO2 and HA/ZrO2 composite coating on Ti- alloy by laser cladding 激光熔覆 Ti- 合金上 HA/TiO2 和 HA/ZrO2 复合涂层的微结构表征和腐蚀分析

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-11-08 DOI: 10.1016/j.apsadv.2024.100655

Renu Kumari , Sumit Kumar , Alok Kumar Das , Ananad Mohan Murmu , Kumari Kanchan

Titanium alloy implants release metallic ions into the bloodstream and high corrosion rate in physiological environment due to change in pH level. Here in, bio-ceramic HA coating and HA based binary composite coating (HA/TiO₂ and HA/ZrO₂) have been developed on Ti-6Al-4 V alloy for improvement in corrosion resistance and reduction in the metal ion release. In this study, HA, HA/TiO₂, and HA/ZrO₂ coating have been developed by using a 400 W, 1070 nm fiber laser cladding process. Microstructural characterization was performed using 3D-optical profilometer, FESEM, EDS, and XRD, while electrochemical properties were analyzed in simulated body fluid. The Ca/P ratio indicated HA decomposition into calcium phosphate during the laser process. Phase analysis identified α-Ti, Ca₂P₂O₇, TiO₂, and CaTiO₃ in HA/TiO₂ cladding, and α-Ti, Ca₃(PO₄)₂, Ca₂P₂O₇, TiO₂, CaTiO₃, and CaZrO₃ in HA/ZrO₂ cladding. The analysis revealed that HA-based composite cladding produced a more corrosion resistant surface as compared to HA cladding and Ti-6Al-4 V alloy. However, HA/TiO₂ composite cladding significantly reduced corrosion current density, corrosion rate and increasing polarization resistance.

From the obtained results it is concluded that HA/ TiO₂ and HA/ ZrO₂ composite coating developed by laser cladding process, give cracks free structure and significantly decreased corrosion rate as compared to HA coating. This composite coating would be beneficial for improving orthopedic implant performance, and long-term durability.

钛合金植入物会向血液中释放金属离子，在生理环境中会因 pH 值变化而产生高腐蚀率。在此，我们在 Ti-6Al-4 V 合金上开发了生物陶瓷 HA 涂层和基于 HA 的二元复合涂层（HA/TiO2 和 HA/ZrO2），以提高耐腐蚀性并减少金属离子释放。在这项研究中，采用 400 W、1070 nm 光纤激光熔覆工艺开发了 HA、HA/TiO2 和 HA/ZrO2 涂层。使用三维光学轮廓仪、FESEM、EDS 和 XRD 进行了微结构表征，并在模拟体液中分析了电化学特性。Ca/P 比率表明 HA 在激光过程中分解为磷酸钙。相分析表明，在 HA/TiO2 包层中存在 α-Ti、Ca2P2O7、TiO2 和 CaTiO3；在 HA/ZrO2 包层中存在 α-Ti、Ca3(PO4)2、Ca2P2O7、TiO2、CaTiO3 和 CaZrO3。分析表明，与 HA 包层和 Ti-6Al-4 V 合金相比，HA 基复合包层产生了更耐腐蚀的表面。从获得的结果可以得出结论，与 HA 涂层相比，通过激光熔覆工艺开发的 HA/ TiO2 和 HA/ ZrO2 复合涂层具有无裂纹结构，并能显著降低腐蚀速率。这种复合涂层有利于提高骨科植入物的性能和长期耐久性。

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引用次数: 0

Nano-Surface Coatings-Inorganic and Organic Nano-Surface Coatings for Food Packaging and Dentistry 纳米表面涂层-用于食品包装和牙科的无机和有机纳米表面涂层

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-11-06 DOI: 10.1016/j.apsadv.2024.100653

Kandasamy Saravanakumar , Hafiz M.N. Iqbal , Myeong-Hyeon Wang

引用次数: 0

Performance analysis of turning operation parameters empirically on Delrin 根据经验对 Delrin 车削操作参数进行性能分析

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-11-01 DOI: 10.1016/j.apsadv.2024.100652

B. Sureshkumar , G. Navaneethakrishnan , S. Vidyasagar , R. Palanisamy , Subhashree Choudhury

Delrin is the best additional material for metals because of its inherent qualities, such as great wear resistance and tensile strength. The main aim of this work is to investigate how independent variables like feed rate, spindle speed, and depth of cut are significant for dependent variables such as surface roughness, temperature, stresses, and material removal rate on novel material Delrin. The independent variable ranges are selected based on tool and workpiece material combinations and machine tool specification as spindle speed 230 – 844 rpm, feed rate 0.5 – 1.5 mm/rev, and depth of cut 1 – 3 mm. Based on the L27 orthogonal array experimental plan 27 numbers of experiments are conducted by the design of experiment concepts. The theoretical investigation through response surface methodology is also conducted to establish how independent variables affected dependent variables when Delrin was being machined. The independent variable's significance is determined by the ANOVA table for all the considered responses. In addition to the considered flow of work, the experiential model is developed by the utilization of regression analysis. The developed models are confirmed by experimental data and the models have the best validation results with the experimental results.

Delrin 是金属的最佳附加材料，因为它具有耐磨性和抗拉强度等固有特性。这项工作的主要目的是研究进给速率、主轴转速和切削深度等自变量对新型材料 Delrin 的表面粗糙度、温度、应力和材料去除率等因变量的影响。根据刀具和工件材料组合以及机床规格，选择自变量范围为主轴转速 230 - 844 rpm、进给率 0.5 - 1.5 mm/rev、切削深度 1 - 3 mm。根据 L27 正交阵列实验方案，采用实验设计概念进行了 27 次实验。还通过响应面方法进行了理论研究，以确定在加工 Delrin 时，自变量如何影响因变量。自变量的显著性由所有考虑的反应的方差分析表确定。除了考虑工作流程外，还利用回归分析建立了经验模型。所建立的模型得到了实验数据的证实，模型与实验结果的验证结果最佳。

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引用次数: 0

Surface Engineered 2D Materials based Platforms for Advanced Technologies 基于表面工程二维材料的先进技术平台

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-11-01 DOI: 10.1016/j.apsadv.2024.100654

Avtar Singh , Ajeet Kaushik

引用次数: 0

The essential synergy between experiments and theory in applied surface science 应用表面科学中实验与理论的重要协同作用

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-10-30 DOI: 10.1016/j.apsadv.2024.100651

Alfredo Juan

引用次数: 0

Manufacturing and properties characterization of Ti patterned coatings for water electrolyzers by CSAM 利用 CSAM 分析水电解槽钛花纹涂层的制造和性能特征

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-10-25 DOI: 10.1016/j.apsadv.2024.100649

Andrea Garfias , María Sarret , Javier Sánchez , Irene G. Cano , Vicente Albaladejo-Fuentes , Teresa Andreu

This work investigates the microstructure and manufacturing control of the masked Cold Spray Additive Manufacturing (CSAM) strategy for producing of new bipolar plates (BPPs) for Proton Exchange Membrane (PEM) electrolyzers, using low-cost, lightweight, and machinable materials. CSAM is a solid-state process capable of fabricating 3D patterned parts based on a bottom-up approach using masks with a desired pattern. This study focuses on the dimensional and microstructural characteristics of pin fins fabricated with spherical (Ti-S) and irregular (Ti-I) Ti powders using the masked CSAM technology. Additionally, the performance of both Ti parts for its application in PEM electrolyzers was evaluated in terms of corrosion resistance and interfacial contact resistance (ICR). The results demonstrated that the masked CSAM technology allowed precise control and customization of the dimensions of the 3D-printed pin fins, obtaining porosity values of 6 ± 1 % for Ti-S and 4 ± 1 % for Ti-I. The evaluation of the corrosion resistance of the CSAM Ti patterned parts showed that for both Ti-S and Ti-I powders a stable oxide film at the typical operation potential (1.8 V vs Ag/AgCl) of a PEM water electrolyzer was formed without signs of pitting corrosion. Finally, at a compaction pressure of 150 N/cm² ICR values of 42 ± 19, 40 ± 13, and 24 ± 7 mΩ·cm² were obtained for Ti-I, Ti-S, and standard Ti Bulk, respectively. The results suggest than the masked CSAM technology shows great potential for the fabrication of Ti BPPs.

这项研究探讨了掩模冷喷增材制造（CSAM）战略的微观结构和制造控制，该战略用于使用低成本、轻质和可加工材料生产质子交换膜（PEM）电解器的新型双极板（BPP）。CSAM 是一种固态工艺，能够基于自下而上的方法，使用带有所需图案的掩模制造三维图案部件。本研究的重点是利用掩模 CSAM 技术，研究球形（Ti-S）和不规则（Ti-I）钛粉末制造的针翅片的尺寸和微观结构特征。此外，还从耐腐蚀性和界面接触电阻 (ICR) 的角度评估了这两种钛部件在 PEM 电解槽中的应用性能。结果表明，遮蔽式 CSAM 技术可以精确控制和定制 3D 打印针翅片的尺寸，Ti-S 的孔隙率值为 6 ± 1 %，Ti-I 的孔隙率值为 4 ± 1 %。对 CSAM Ti 图形部件耐腐蚀性的评估表明，Ti-S 和 Ti-I 粉末在 PEM 水电解槽的典型工作电位（1.8 V 对 Ag/AgCl）下形成了稳定的氧化膜，没有点蚀迹象。最后，在 150 N/cm2 的压实压力下，Ti-I、Ti-S 和标准 Ti Bulk 的 ICR 值分别为 42 ± 19、40 ± 13 和 24 ± 7 mΩ-cm2。这些结果表明，掩模 CSAM 技术在制造钛 BPP 方面具有巨大的潜力。

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引用次数: 0

Exploring the role of edges in surface functionalization and stability of plasma-modified carbon materials: Experimental and DFT insights 探索边缘在等离子体改性碳材料的表面功能化和稳定性中的作用：实验和 DFT 见解

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-10-23 DOI: 10.1016/j.apsadv.2024.100648

Divya Kumar, Marek Białoruski, Witold Piskorz, Andrzej Kotarba

Effective surface functionalization of carbon nanomaterials plays a crucial role in various applications. We investigated the impact of edges on surface functionalization and stability of oxygen-modified carbon materials using a combination of experimental techniques and Density Functional Theory (DFT) insights. Graphenic paper, highly oriented pyrolytic graphite (HOPG), and graphenic flakes were employed as model systems, with oxygen plasma treatment (generator power 100 W, oxygen pressure 0.2 mbar, exposure time 6 – 300 s) serving as the modification method. Surface morphology and chemical composition were characterized using scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and Raman spectroscopy. The results revealed the introduction of oxygen functional groups on the investigated carbon surfaces (up to 20 at % by XPS) whereas; the structural integrity of the materials remained intact upon plasma modification (SEM, Raman). Work function was used as a sensitive parameter for monitoring the surface changes (increase by ∼1.4 eV, 1.3 eV, and 1 eV for graphenic paper, HOPG, and graphenic flakes, respectively) while time-dependent measurements revealed distinct kinetic processes governing the decay of functionalization, highlighting the role of surface defects in post-plasma processes. DFT calculations provided molecular-level insights into the surface processes, elucidating the mechanisms underlying the diffusion of hydroxyls, their recombination, and water desorption. Since the calculated activation barrier for recombination on basal graphenic planes (∼1.0 eV) and edges (∼5.5 eV) are distinctly different, it can be thus concluded that the persistent functionalization is due to the surface edges. Our findings contribute to a deeper understanding of surface modification processes of carbon materials and offer rationales for the design of advanced functional nanomaterials with tailored surface properties.

碳纳米材料的有效表面功能化在各种应用中起着至关重要的作用。我们采用实验技术和密度泛函理论（DFT）相结合的方法，研究了边缘对氧改性碳材料表面官能化和稳定性的影响。以石墨烯纸、高取向热解石墨（HOPG）和石墨烯薄片为模型系统，采用氧等离子体处理（发生器功率 100 W，氧压 0.2 mbar，曝光时间 6 - 300 s）作为改性方法。使用扫描电子显微镜 (SEM)、X 射线光电子能谱 (XPS) 和拉曼光谱对其表面形貌和化学成分进行了表征。结果显示，所研究的碳表面引入了氧官能团（XPS 高达 20%），而等离子体改性后材料的结构完整性保持不变（扫描电镜、拉曼光谱）。功函数被用作监测表面变化的敏感参数（石墨烯纸、HOPG 和石墨烯薄片的功函数分别增加了 1.4 eV、1.3 eV 和 1 eV），而随时间变化的测量揭示了官能化衰减的独特动力学过程，突出了表面缺陷在等离子体后过程中的作用。DFT 计算为表面过程提供了分子层面的见解，阐明了羟基扩散、羟基重组和水脱附的基本机制。由于基底石墨烯平面（∼1.0 eV）和边缘（∼5.5 eV）上计算出的重组活化势垒截然不同，因此可以得出结论：持久官能化是由于表面边缘造成的。我们的发现有助于加深对碳材料表面改性过程的理解，并为设计具有定制表面特性的先进功能纳米材料提供了理论依据。

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