Protection of Metals and Physical Chemistry of Surfaces最新文献_第3页

Development of Micro-Arc Oxidation Coatings on Titanium Surfaces as a Substitute for Opaque and Body Porcelain 钛表面微弧氧化膜替代不透明瓷和体瓷的研制

IF 0.8 4区材料科学

Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2025-09-26 DOI: 10.1134/S2070205125700169

Jia Wang, Kunyan He, Xiaoyi Zhang, Feiyu Jian, Ning Lu, Yu Zheng, Hui Tang

{"title":"Development of Micro-Arc Oxidation Coatings on Titanium Surfaces as a Substitute for Opaque and Body Porcelain","authors":"Jia Wang, Kunyan He, Xiaoyi Zhang, Feiyu Jian, Ning Lu, Yu Zheng, Hui Tang","doi":"10.1134/S2070205125700169","DOIUrl":"10.1134/S2070205125700169","url":null,"abstract":"The development of titanium–porcelain prosthetics has garnered significant attention due to their excellent biocompatibility and aesthetics. Unfortunately, the application of titanium–porcelain prosthetics has been restricted by their poor bonding strength. In this study, to enhance the bonding strength of the titanium surface, a ceramic coating was synthesized on the titanium surface using the micro arc oxidation method. Furthermore, the ceramic coating can substitute body porcelain in titanium–porcelain prostheses due to its color similarity to natural teeth. The morphologies and phase compositions of the coatings were analyzed using SEM and XRD techniques. The bonding strength, wettability, and colors were also investigated. The results show that the corresponding bonding strength between the titanium substrate and ceramic coating is higher than 30 MPa, which meets the requirements of porcelain-fused-to-metal restorations. The concentration of cerium oxide can be modulated by adjusting the cerium nitrate coating’s color distribution. Therefore, this method offers a practical and valuable approach to replacing opaque and body porcelain with ceramic coatings.","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"61 2","pages":"399 - 407"},"PeriodicalIF":0.8,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145170634","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

A Novel Reactive B/N/P-Containing Flame Retardant and Its Application on Cotton Fabrics 新型活性含B/N/ p阻燃剂及其在棉织物上的应用

IF 0.8 4区材料科学

Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2025-09-26 DOI: 10.1134/S2070205125700182

Yin Luo, Chao Ma, Yixia Zhang, Zhiguang Li, Change Zhou, Rong Li

{"title":"A Novel Reactive B/N/P-Containing Flame Retardant and Its Application on Cotton Fabrics","authors":"Yin Luo, Chao Ma, Yixia Zhang, Zhiguang Li, Change Zhou, Rong Li","doi":"10.1134/S2070205125700182","DOIUrl":"10.1134/S2070205125700182","url":null,"abstract":"In this study, a water-soluble with environmental friendly flame retardant (AEPBEA) containing B, N, and P elements was synthesized using erythritol, phosphoric acid, boric acid and urea. The synthesized AEPBEA was characterized by 1H nuclear magnetic resonance (1H NMR) and Fourier-transform infrared spectrum (FTIR). The synthesized AEPBEA was coated onto cotton fabrics to increase the flame retardancy of cotton fabrics. Cotton fabrics before and after treated by AEPBEA were characterized using Fourier-transform infrared (FTIR), Scanning electron microscopy—energy dispersive X-ray spectroscopy (SEM–EDX), X-ray diffraction (XRD). The thermal stability of the samples was researched by thermo-gravimetric (TG), and the char residue rate of the treated cotton fabrics could reach 47% in the nitrogen atmosphere. The combustion behavior of cotton fabrics was evaluated by cone calorimetry, and the peak of heat release rate (PHRR) and total heat release (THR) decreased by 90.7 and 60.58% after treated by AEPBEA. The limiting oxygen index (LOI) of cotton treated with 300 g/L AEPBEA reached 43.3% and the carbon length was 4.6 cm. After 50 laundering cycles (LCs), the LOI value could still reach 29.1%. In addition, the mechanical properties of the treated cotton only decreased slightly, and could match the practical usage.","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"61 2","pages":"390 - 398"},"PeriodicalIF":0.8,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145170179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Hemosorbents: Materials, Structure, and Physical and Chemical Properties. Review 吸附剂：材料，结构，物理和化学性质。审查

IF 0.8 4区材料科学

Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2025-07-17 DOI: 10.1134/S2070205124702642

A. V. Sedanova, N. V. Kornienko, L. G. Pyanova, M. S. Delyagina, A. V. Lavrenov

{"title":"Hemosorbents: Materials, Structure, and Physical and Chemical Properties. Review","authors":"A. V. Sedanova, N. V. Kornienko, L. G. Pyanova, M. S. Delyagina, A. V. Lavrenov","doi":"10.1134/S2070205124702642","DOIUrl":"10.1134/S2070205124702642","url":null,"abstract":"The review summarizes the physicochemical properties, characteristics of selective, nonselective and multimodal hemosorbents and sorption systems approved for use in the Russian Federation in comparison with other materials used in medical practice. The main share of the materials studied for outside-body blood purification is occupied by sorbents based on carbon, natural and synthetic polymers. Research continues on expanding the types of materials for hemosorption, synthesis methods, improving their physical and chemical properties and structure, increasing adsorption characteristics, selectivity and biocompatibility. Among the methods for synthesizing new sorbents, methods of surface functionalization with various specific substances (ligands) of already known hemosorbents or newly developed matrices of various natures are distinguished. The review presents literary data on the creation of new materials for hemosorption over the past 5 years in Russia and abroad. The experience of successful application of outside-body blood purification methods using sorbents, both separately and in combination with other methods, for the treatment of patients with COVID-19 is shown.","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"61 1","pages":"1 - 23"},"PeriodicalIF":0.8,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166401","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Evaluation of the Corrosion Resistance of Structural Steel (S355) in 3.5% Sodium Chloride Solution Using a Novel 1,2,3-Triazole Derivative. Experimental Design, Quantum Chemical Insights, and Statistical Analysis 用新型1,2,3-三唑衍生物评价结构钢（S355）在3.5%氯化钠溶液中的耐蚀性。实验设计，量子化学见解和统计分析

IF 0.8 4区材料科学

Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2025-07-17 DOI: 10.1134/S2070205125700017

Aziz Boutouil, Abdellah Byah, Meryem Hrimla, Aziz El Kassimi, Benaddi El Houssaine, Youness Abboud, Abdeslam El Bouari, Ilham Elazhary, My Rachid. Laamari, Hafid Anane

{"title":"Evaluation of the Corrosion Resistance of Structural Steel (S355) in 3.5% Sodium Chloride Solution Using a Novel 1,2,3-Triazole Derivative. Experimental Design, Quantum Chemical Insights, and Statistical Analysis","authors":"Aziz Boutouil, Abdellah Byah, Meryem Hrimla, Aziz El Kassimi, Benaddi El Houssaine, Youness Abboud, Abdeslam El Bouari, Ilham Elazhary, My Rachid. Laamari, Hafid Anane","doi":"10.1134/S2070205125700017","DOIUrl":"10.1134/S2070205125700017","url":null,"abstract":"A new 1,2,3-triazole compound namely 3-[4-(4-amino-phenyl)-[1,2,3]triazol-1-yl]-propyl}-phosphonic acid diethyl ester (APTP)), was synthesized under click chemistry regime and effectively tested as potential inhibitor for structural steel (S355) in 3.5% sodium chloride solution. The corrosion-inhibiting properties were examined through a combination of weight loss measurements and the electrochemical impedance spectroscopy (EIS). The results demonstrated that APTP significantly suppresses the structural steel corrosion, with an inhibition efficiency of 92.8% observed after 30 min of immersion. A blend of statistical analysis was employed to gain a comprehensive understanding of the corrosion parameters, providing a detailed insight into their effects and interactions. The maximum inhibition efficiency (IE %) of 93.06% was predicted by the full factorial design (FFD) with the conditions of 10 h of immersion time (A), an inhibitor concentration of 0.005 M (B), and a temperature of 25°C (C). The statistical model used to predict IE % proved to be advantageous, demonstrating strong accuracy and reliability in its prediction. DFT calculations and molecular dynamics simulations support the experimental finding.","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"61 1","pages":"209 - 223"},"PeriodicalIF":0.8,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166452","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

The Effect of α-Pinene and Fluoride against Corrosion on cp-Ti in Artificial Oral Solution: Experimental and DFT Study α-蒎烯和氟化物对人工口服液中cp-Ti的抗腐蚀作用：实验和DFT研究

IF 0.8 4区材料科学

Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2025-07-17 DOI: 10.1134/S2070205125700133

Turan Yanardağ

{"title":"The Effect of α-Pinene and Fluoride against Corrosion on cp-Ti in Artificial Oral Solution: Experimental and DFT Study","authors":"Turan Yanardağ","doi":"10.1134/S2070205125700133","DOIUrl":"10.1134/S2070205125700133","url":null,"abstract":"The new study, focuses on dental titanium (cp-Ti) against corrosion with 2000 ppm α-pinene, citric acid (0.005 M; 0.01 M), and fluoride (1% NaF) in artificial oral conditions. The study performed by using electrochemical methods investigated with open-circuit (EOCP-t(s) time) potential, impedance spectroscopy (EIS), current–potential (CP) and linear polarization (RLPR) curves. The aim of this study is to prevent the corrosion of multi-Ti with more natural and accessible materials and to support it with the density functional theory (DFT). Electrochemical study results demonstrated that α-pinene acted as anodic inhibitor. It increased the corrosion resistance from 2.4 to 1450 kΩ cm2 at 0.01 M citric concentration (99.8%). Also, ICP-MS analysis indicated that cp-Ti cations decreased from 246 to 14 ppb at this concentration. Additionally, the cations reduced significantly and covered on the surface thanks to the α-pinene at citric acid concentrations according to scanning electron microscopy (SEM/EDX) analysis. The results showed that DFT calculations and electrochemical are compatible with each other. Computational DFT study applied for α-pinene and fluoride on cp-Ti with Gaussian 09W, PBEPBE/6-311G(d,p) version.","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"61 1","pages":"224 - 236"},"PeriodicalIF":0.8,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 EDM Process using Electroplated Zinc–Nickel Coated Brass Electrodes 镀锌镍黄铜电极提高电火花加工性能的研究

IF 0.8 4区材料科学

Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2025-07-17 DOI: 10.1134/S2070205125700121

E. Raja Sherin, S. Sheeju Selva Roji, Santosh Kumar Tamang

{"title":"Performance Enhancement of EDM Process using Electroplated Zinc–Nickel Coated Brass Electrodes","authors":"E. Raja Sherin, S. Sheeju Selva Roji, Santosh Kumar Tamang","doi":"10.1134/S2070205125700121","DOIUrl":"10.1134/S2070205125700121","url":null,"abstract":"Electric discharge machining (EDM) is a prominent machining process for machining hard to cut materials. This process is mainly used for fabrication of cooling holes, lubricating oil holes, and press tools and dies. In EDM process tool wear is inevitable and research on reduction of tool wear and increasing the accuracy gains an importance in manufacturing industries. This research, focus on coating of brass electrode with zinc and nickel through electrochemical method. The coated electrode is subjected in EDM performance analysis such as machining speed (MS), tool wear rate (TWR) and surface roughness (Ra). Artificial neural networks (ANN) with desirability function analysis (DFA) is used to analysis the EDM performance. The successful set of parameters determined were a gap voltage of 25 V, a current of 10.73 A, a pulse-on duration of 60 µs, and a pulse-off time of 10 µs. The application of the zinc- and nickel-coated electrodes attributed for the reduced TWR. The inclusion of ANN–DFA gives in accurate forecasts of the largely encouraging machining setting, providing a flexible structure for prospect EDM procedures.","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"61 1","pages":"161 - 173"},"PeriodicalIF":0.8,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Study of the Chemisorption and Sensing Performances of the Phenytoin Molecule onto the Gan (n = 3–6), Be12O12, and GaBe11O12 Clusters: DFT, DOS, ELF, QTAIM and Solvent Effects 苯托英分子在Gan （n = 3-6）、Be12O12和GaBe11O12簇上的化学吸附和传感性能研究：DFT、DOS、ELF、QTAIM和溶剂效应

IF 0.8 4区材料科学

Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2025-07-17 DOI: 10.1134/S2070205125700029

Nedjoua Cheghib, Abdel-Ghani Boudjahem, Meryem Derdare, Rania Boulmokh, Belqays Bouressace

{"title":"Study of the Chemisorption and Sensing Performances of the Phenytoin Molecule onto the Gan (n = 3–6), Be12O12, and GaBe11O12 Clusters: DFT, DOS, ELF, QTAIM and Solvent Effects","authors":"Nedjoua Cheghib, Abdel-Ghani Boudjahem, Meryem Derdare, Rania Boulmokh, Belqays Bouressace","doi":"10.1134/S2070205125700029","DOIUrl":"10.1134/S2070205125700029","url":null,"abstract":"The electronic characteristics of the Gan (n = 3–6), Be12O12, and GaBe11O12 clusters were examined by applying the DFT calculations with the B3LYP-D3/6-31G(d, p) method. The sensing performances of these clusters to the phenytoin (Phy) molecule were also evaluated in gas and water phases. The results show the adsorption of the Phy molecule over the Gan and Be12O12 clusters was viewed as a great chemical adsorption with Eads which vary from –1.120 to –1.602 eV. While the interaction between the Phy molecule and the surface of the GaBe11O12 fullerene is considered as a moderate chemisorption. Due to the strong interaction between the adsorbent and the adsorbate, the energy gaps of the Gan, Be12O12, and GaBe11O12 clusters were significantly altered after the adsorption process, thus leading to a high sensitivity towards the chemisorbed molecule. The presence of water led to a little bit reduction in the adsorption energy of Phy molecule onto the clusters compared with the values observed in the gas phase, while maintaining their high-sensing performances. The comparison of the recovery time of the three types of clusters studied revealed that the Gan (n = 4, 5, and 6) and Be12O12 clusters possess a long recovery time, rendering them inappropriate nanomaterials to build regenerable biosensors for the Phy molecule detection, whereas the Ga3 and GaBe11O12 clusters displayed a short recovery time (8.3 s and 5.7 × 10–3 s), making them highly efficient nanosensors for capturing the Phy molecule in an aqueous solution.","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"61 1","pages":"77 - 90"},"PeriodicalIF":0.8,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Investigation of the Cauliflower Morphology Formation in the Ni–TiO2 Coating Produced by the Rotating Cathode Method 旋转阴极法制备Ni-TiO2涂层花椰菜状形貌的研究

IF 0.8 4区材料科学

Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2025-07-17 DOI: 10.1134/S2070205125700054

Ali Hadipour, Mohammad Ebrahim Bahrololoom

{"title":"Investigation of the Cauliflower Morphology Formation in the Ni–TiO2 Coating Produced by the Rotating Cathode Method","authors":"Ali Hadipour, Mohammad Ebrahim Bahrololoom","doi":"10.1134/S2070205125700054","DOIUrl":"10.1134/S2070205125700054","url":null,"abstract":"Ni—TiO2 composite films were electrodeposited from a nickel-plating bath containing various amounts of TiO2 particulates of different particle sizes. The films deposited from a bath that contained 10 g/L TiO2 did not contain any TiO2. On the other hand, all films deposited from a bath with 40 g/L TiO2 contained some TiO2. Current density and cathode rotation speed did not seem to have much effect on the incorporation of TiO2 in the nickel matrix film, but the amount of TiO2 powder in the bath and also their particle size appeared to be very influential parameters in the incorporation of TiO2 particulates. The Ni–TiO2 composite films showed some “cauliflower-type” globular grains, which were compact without any cracks or pits. They were smaller for the films deposited from a bath containing small particle-size TiO2 particles. Using Monte Carlo simulation, it can be concluded that in the Ni–TiO2 composite coating, nickel atoms are first deposited on the TiO2 particulates and then a Ni–TiO2 colony will be formed on the surface of the substrate and the final structure of cauliflower was created.","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"61 1","pages":"122 - 130"},"PeriodicalIF":0.8,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Changes in Structural Characteristics and Water State in Composite Polysulfone and Polyethersulfone Membranes 聚砜和聚醚砜复合膜结构特征和水态的变化

IF 0.8 4区材料科学

Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2025-07-17 DOI: 10.1134/S2070205124702617

S. I. Lazarev, Yu. M. Golovin, E. Yu. Yanovskaya, O. V. Dolgova, I. V. Horohorina

{"title":"Changes in Structural Characteristics and Water State in Composite Polysulfone and Polyethersulfone Membranes","authors":"S. I. Lazarev, Yu. M. Golovin, E. Yu. Yanovskaya, O. V. Dolgova, I. V. Horohorina","doi":"10.1134/S2070205124702617","DOIUrl":"10.1134/S2070205124702617","url":null,"abstract":"The paper presents the results of interpretation and analysis of IR-ATR spectra of composite ultrafiltration (UF) membranes made of polysulfone (PS) and polyethersulfone (PES) in air-dry and water-saturated states in order to assess structural changes in the active layer caused by static and dynamic water saturation. A comparative analysis of the IR spectra of air-dry and water-saturated samples revealed that no shifts occur in the region of skeletal oscillations of the frequency of absorption bands of the functional groups of PS and PES. This allows us to affirm the stability of the chemical structure of the active layer matrix of membranes of this type. Manifestation in the IR-ATR spectra of UF membranes in the air-dry state of a wide absorption band at ~3305 cm–1 suggests the presence of a superposition of various OH– groups in the active layer of the PS and PES involved in the formation of N-dimensional hydrogen bonds. Relative changes in the shape and intensity of the band on the high-frequency side of the spectrum for water-saturated samples conceal the redistribution of hydrogen bonds of adsorbed water and OH— groups of polyethylene glycol (PEG) and suggest that the structure of water in the pore space of the active layer of the membrane changes significantly, demonstrating an increase in weakly bound “liquid water.” The decrease in the number of PEG molecules is regular, most likely due to significant hydration of PEG molecules in adsorbed water, and indicates partial washing out (leaching), but not complete disappearance.","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"61 1","pages":"91 - 98"},"PeriodicalIF":0.8,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166479","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

A Study of Adsorption Forms of 1,2,3-Benzotriazole on the Surface of Copper by the Methods of Raman Spectroscopy and DFT Modeling 用拉曼光谱和DFT建模方法研究1,2,3-苯并三唑在铜表面的吸附形式

IF 0.8 4区材料科学

Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2025-07-17 DOI: 10.1134/S2070205124702587

D. V. Belov, S.N. Belyaev, S. S. Arsenyev, N. A. Sorokoletova, E. I. Serebrov, D. B. Radishchev

{"title":"A Study of Adsorption Forms of 1,2,3-Benzotriazole on the Surface of Copper by the Methods of Raman Spectroscopy and DFT Modeling","authors":"D. V. Belov, S.N. Belyaev, S. S. Arsenyev, N. A. Sorokoletova, E. I. Serebrov, D. B. Radishchev","doi":"10.1134/S2070205124702587","DOIUrl":"10.1134/S2070205124702587","url":null,"abstract":"The paper presents the results of a study of 1,2,3-benzotriazole (BTA) films formed on a real copper surface under various conditions. It has been established that BTA molecules, depending on the conditions, form adsorption (Cu–BTAads) or surface-associated (Cu–BTAsurf) films. The coordination forms of BTA molecules on the copper surface were established using Raman spectroscopy and density functional theory (DFT) modeling. By counter synthesis, complex compounds BTA–Cu2+ were obtained in aqueous solutions at different pH values and their properties were studied using IR and Raman spectroscopy. On a real copper surface, adsorption and surface-associated films of copper and 1,2,3-benzotriazole complexes were formed at different pH values and temperatures, and their structure and properties were studied. The SERS effect was registered and its explanation was given based on the differences in the structure of the synthesized complexes of BTA–Cu2+, Cu–BTAads adsorption films, and surface-associated Cu–BTAsurf structures. Quantum-chemical modeling of possible adsorption of Cu–BTAads and surface-associated Cu–BTAsurf structures was carried out using the DFT method, and a DFT calculation of their Raman spectra was performed. The geometries of surface structures have been established. Energy states of Cu–BTAads and Cu–BTAsurf structures were analyzed. It is shown that the predictions of DFT modeling successfully correlate with experimental results.","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"61 1","pages":"45 - 76"},"PeriodicalIF":0.8,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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