Journal of Electroanalytical Chemistry最新文献_第10页

Co-effect of perchlorate anions and hydrated protons on the electrochemical formation of Adams’ catalyst 高氯酸盐阴离子和水合质子对亚当斯催化剂电化学形成的共同作用

IF 4.1 3区化学

Journal of Electroanalytical Chemistry Pub Date : 2024-10-12 DOI: 10.1016/j.jelechem.2024.118715

Xiru Cao , Xiao Sun , Weifan Chen , Jiaxing Han , Ao Li , Chen Ji , Juhua Zheng , Vinicius Del Colle , Hamilton Varela , Jiujun Zhang , Changwei Pan , Qingyu Gao

{"title":"Co-effect of perchlorate anions and hydrated protons on the electrochemical formation of Adams’ catalyst","authors":"Xiru Cao , Xiao Sun , Weifan Chen , Jiaxing Han , Ao Li , Chen Ji , Juhua Zheng , Vinicius Del Colle , Hamilton Varela , Jiujun Zhang , Changwei Pan , Qingyu Gao","doi":"10.1016/j.jelechem.2024.118715","DOIUrl":"10.1016/j.jelechem.2024.118715","url":null,"abstract":"<div><div>The structure and morphology of oxide on the metal electrodes are strongly linked with the activity and stability of the electrocatalysts. Herein, the novel co-effect of anion and hydrated proton on structure of PtO<sub>2</sub> formation is observed during the oxidation of water on Pt(100) preferentially oriented nanoparticles with in situ Raman spectroscopy and XPS. Higher concentrations (≥1.5 M) of non-specifically adsorbed perchlorate in 0.1 M perchloric acid solution facilitated the formation of crystalline α−PtO<sub>2</sub> during the electro−oxidation of Pt(100), and no crystalline α−PtO<sub>2</sub> was obtained without acid. Higher acidity electrolyte solution favors the formation of crystalline α–PtO<sub>2</sub>, indicating that proton plays a key role since specifically adsorbed sulfate without sulfuric acid did not lead to the formation of crystalline α–PtO<sub>2</sub>. A model containing anions, protons, and water molecules co-adsorbed on the Pt surface is constructed during density functional theory (DFT) calculations, which well explains the formation of crystalline α–PtO<sub>2</sub> depending on anion and proton. The study findings provide an alternate approach for environmentally friendly and controllable preparation of Adams’ catalyst and an atomic–level understanding of oxide formation on Pt electrodes, which is essential for developing the next–generation electro-catalyst with exceptional performance and stability.</div></div>","PeriodicalId":355,"journal":{"name":"Journal of Electroanalytical Chemistry","volume":"974 ","pages":"Article 118715"},"PeriodicalIF":4.1,"publicationDate":"2024-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142446073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Facile one-pot synthesis of Bi2S3 nanorod @ N, S co-doped carbon composite for high performance lithium ion batteries 用于高性能锂离子电池的 Bi2S3 纳米棒 @ N、S 共掺杂碳复合材料的简单单锅合成

IF 4.1 3区化学

Journal of Electroanalytical Chemistry Pub Date : 2024-10-12 DOI: 10.1016/j.jelechem.2024.118714

Xiaowu Liu, Wanqing Li, Yuliang Zhou, Duoduo Zhu, Xin Chen, Kun Liu

{"title":"Facile one-pot synthesis of Bi2S3 nanorod @ N, S co-doped carbon composite for high performance lithium ion batteries","authors":"Xiaowu Liu, Wanqing Li, Yuliang Zhou, Duoduo Zhu, Xin Chen, Kun Liu","doi":"10.1016/j.jelechem.2024.118714","DOIUrl":"10.1016/j.jelechem.2024.118714","url":null,"abstract":"<div><div>Bismuth sulfide is favoured in lithium ion batteries due to its high specific capacity of 625 mAh/g. However, the Bi<sub>2</sub>S<sub>3</sub> anode faces severe volume expansion problems during the lithium intercalation process, resulting in continuous electrode fragmentation and rapid degradation of lithium storage performance. In this study, Bi<sub>2</sub>S<sub>3</sub> nanorod@N, S co-doped carbon composite prepared by a simple sintering method was used as the anode material for lithium ion batteries. 1D Bi<sub>2</sub>S<sub>3</sub> nanorods with a length of 1 μm and a diameter of 50 nm were loaded in situ on 2D N, S co-doped carbon nanosheets. This unique structure can not only alleviate the volume change of bismuth sulfide, but also effectively shorten the diffusion distance of lithium ions, thereby improving the cycling stability and rate capability at the same time. The discharge capacity of Bi<sub>2</sub>S<sub>3</sub>@N, S<img>C remained at 583.4 mAh g <sup>–1</sup> after 400 cycles at 0.5 A g<sup>–1</sup>. Even at a high current density of 2 A/g, the discharge capacity of Bi<sub>2</sub>S<sub>3</sub>@N, S<img>C still reached 374.3 mAh g <sup>–1</sup>. This simple method also can be extended to the preparation of other metal sulfide composites.</div></div>","PeriodicalId":355,"journal":{"name":"Journal of Electroanalytical Chemistry","volume":"974 ","pages":"Article 118714"},"PeriodicalIF":4.1,"publicationDate":"2024-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142432893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Advanced characterization of alkaline water electrolysis through electrochemical impedance spectroscopy and polarization curves 通过电化学阻抗谱和极化曲线对碱性水电解进行高级表征

IF 4.1 3区化学

Journal of Electroanalytical Chemistry Pub Date : 2024-10-11 DOI: 10.1016/j.jelechem.2024.118709

Matheus T. de Groot , Paul Vermeulen

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Coupling In nanoclusters and Bi nanoparticles in nitrogen-doped carbon for enhanced CO2 electroreduction to HCOOH 在掺氮碳中耦合 In 纳米团簇和 Bi 纳米粒子，增强 CO2 电还原为 HCOOH 的能力

IF 4.1 3区化学

Journal of Electroanalytical Chemistry Pub Date : 2024-10-11 DOI: 10.1016/j.jelechem.2024.118711

Yanna Hu , Xian Cao , Kai Zhang , Shichao Chen , Lingzhi Wei , Chun Ye , Guoxing Pan , Lin Hu

{"title":"Coupling In nanoclusters and Bi nanoparticles in nitrogen-doped carbon for enhanced CO2 electroreduction to HCOOH","authors":"Yanna Hu , Xian Cao , Kai Zhang , Shichao Chen , Lingzhi Wei , Chun Ye , Guoxing Pan , Lin Hu","doi":"10.1016/j.jelechem.2024.118711","DOIUrl":"10.1016/j.jelechem.2024.118711","url":null,"abstract":"<div><div>CO<sub>2</sub> electrochemical reduction reaction (CO<sub>2</sub>RR) to formic acid (HCOOH) is beneficial for the recycling of carbon resources, which needs the highly selective catalysts with long-term stability for HCOOH production. In this study, the coupling of In nanoclusters (In<sub>clus</sub>) and Bi nanoparticles (Bi<sub>nps</sub>) in nitrogen-doped carbon was designed by the thermal decomposition of the mixture of bimetallic MOFs and dicyanamide. When the In/Bi molar ratio was 1:2 (In<sub>clus</sub>/Bi<sub>nps</sub>-1:2), the hybrid catalyst achieved a HCOOH Faradaic efficiency (FE<sub>HCOOH</sub>) of 94.5 % at −1.1 V vs reversible hydrogen electrode (RHE) in an H-type electrolysis cell, superior to that of single metal counterparts. Moreover, the In<sub>clus</sub>/Bi<sub>nps</sub>-1:2 can maintain high stability of structures during the catalytic process, leading to no significant decay of FE<sub>HCOOH</sub> over 32 h. The enhanced performance of In<sub>clus</sub>/Bi<sub>nps</sub>-1:2 is attributed to the strong electron interactions induced by the charge transfer between the In and Bi sites in In<sub>clus</sub>/Bi<sub>nps</sub>-1:2 catalyst. The tuned electronic structure results in an offset effect that optimizes the binding energy to HCOO* intermediate, thus accelerating the CO<sub>2</sub> to HCOOH conversion, as proven by the in-situ ATR-SEIRAS and density functional theory (DFT) calculations.</div></div>","PeriodicalId":355,"journal":{"name":"Journal of Electroanalytical Chemistry","volume":"974 ","pages":"Article 118711"},"PeriodicalIF":4.1,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142432784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Nonlinear effects of partitioning and diffusion limitation on the efficiency of three-layer enzyme bioreactors and potentiometric biosensors 分区和扩散限制对三层酶生物反应器和电位计生物传感器效率的非线性影响

IF 4.1 3区化学

Journal of Electroanalytical Chemistry Pub Date : 2024-10-11 DOI: 10.1016/j.jelechem.2024.118698

Romas Baronas

{"title":"Nonlinear effects of partitioning and diffusion limitation on the efficiency of three-layer enzyme bioreactors and potentiometric biosensors","authors":"Romas Baronas","doi":"10.1016/j.jelechem.2024.118698","DOIUrl":"10.1016/j.jelechem.2024.118698","url":null,"abstract":"<div><div>The nonlinear effects of the partitioning and diffusion limitation on the efficiency of enzyme-based bioreactors and potentiometric biosensors are investigated analytically and numerically using a three-layer mathematical model involving the Michaelis–Menten type reaction in the transient and steady states. Analytical expressions of the steady state substrate and reaction product concentrations and the bioreactor effectiveness as well as biosensor output potential are presented for the first and zero-order reaction rates. Mathematical modelling of the diffusion limiting membrane and the conditions under which the same values of the steady state characteristics are obtained when simulating the treated system at different values of the diffusion and distribution coefficients are investigated. The effective diffusion coefficients in the total diffusion layer consisting of the diffusion limiting membrane and the outer diffusion (Nernst) layer are applied to reduce the three-layer model to the corresponding two-layer model. The dynamics and behaviour of the substrate consumption rate, product emission rate, effectiveness factor and the output potential are numerically investigated.</div></div>","PeriodicalId":355,"journal":{"name":"Journal of Electroanalytical Chemistry","volume":"974 ","pages":"Article 118698"},"PeriodicalIF":4.1,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142441614","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Ni-CoS2 nanoparticles loaded on 3D RGO for efficient electrochemical hydrogen and oxygen evolution reaction 负载在三维 RGO 上的 Ni-CoS2 纳米粒子用于高效的电化学氢氧进化反应

IF 4.1 3区化学

Journal of Electroanalytical Chemistry Pub Date : 2024-10-11 DOI: 10.1016/j.jelechem.2024.118713

Hualan Luo , Shenqi Wei , Pingxing Xing , Yuanyuan Wang , Liyi Dai

{"title":"Ni-CoS2 nanoparticles loaded on 3D RGO for efficient electrochemical hydrogen and oxygen evolution reaction","authors":"Hualan Luo , Shenqi Wei , Pingxing Xing , Yuanyuan Wang , Liyi Dai","doi":"10.1016/j.jelechem.2024.118713","DOIUrl":"10.1016/j.jelechem.2024.118713","url":null,"abstract":"<div><div>The development of efficient non-precious metal electrocatalysts for electrochemical water splitting is still a huge challenge. In this study, we designed and synthesized an efficient electrocatalyst for Ni-doped cobalt sulfide supported on 3D RGO (Ni-CoS<sub>2</sub>/3D RGO) using a simple one-step solvent-thermal method. Ni doping adjusted the charge distribution on the surface of the material, significantly improved the catalytic activity, and then accelerated the reaction kinetics. The high specific surface area and high stability of 3D RGO greatly improved the intrinsic activity of the material, making Ni-CoS<sub>2</sub>/3D RGO exhibit superior catalytic activity in both electrochemical hydrogen evolution and oxygen evolution. We evaluated the morphology and properties of the catalysts through a series of characterization methods and electrochemical performance tests. When the current density is 10 mA cm<sup>−2</sup>, the HER overpotential of Ni-CoS<sub>2</sub>/3D RGO under acidic condition reaches 138 mV, and the Tafel slope is 61 mV dec<sup>−1</sup>. Under alkaline conditions, the OER overpotential reaches 286 mV, and the Tafel slope is only 48 mV dec<sup>−1</sup>. And the OWS overpotential of the catalyst is 1.41 V and 1.82 V under acidic and alkaline conditions, respectively, indicating that the catalyst has ideal water splitting performance. This work provides a new idea for the application of 3D reduced graphene oxide in electrochemical direction, and also provides a new strategy for the design and preparation of non-precious metal catalysts for the efficient electrochemical water splitting.</div></div>","PeriodicalId":355,"journal":{"name":"Journal of Electroanalytical Chemistry","volume":"974 ","pages":"Article 118713"},"PeriodicalIF":4.1,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142527489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Preparation of sandwich-structured ternary nanocomposites porous carbon-derived from waste tires/manganese dioxide/polyaniline as electrode for supercapacitor 制备用作超级电容器电极的废轮胎/二氧化锰/聚苯胺三元纳米复合夹层结构多孔碳

IF 4.1 3区化学

Journal of Electroanalytical Chemistry Pub Date : 2024-10-10 DOI: 10.1016/j.jelechem.2024.118692

Dazhi Zhang , Yaqi Wang , Maosheng Yang , Jiajia Zhang , Ju Wu , Honglai Liu , Jianjun Wu , Peipei Li

{"title":"Preparation of sandwich-structured ternary nanocomposites porous carbon-derived from waste tires/manganese dioxide/polyaniline as electrode for supercapacitor","authors":"Dazhi Zhang , Yaqi Wang , Maosheng Yang , Jiajia Zhang , Ju Wu , Honglai Liu , Jianjun Wu , Peipei Li","doi":"10.1016/j.jelechem.2024.118692","DOIUrl":"10.1016/j.jelechem.2024.118692","url":null,"abstract":"<div><div>The development of multicomponent electrodes incorporating diverse capacitive materials has become a viable strategy for engineering high-performance supercapacitors. In this paper, a sandwich-structured ternary composite consisting of polyaniline (PANI), manganese dioxide (MnO<sub>2</sub>), and porous carbon-derived from waste tires (PCDWT) has been synthesized via in-situ chemical oxidative polymerization of aniline. The composite features worm-like PANI tightly and uniformly coated on pompon-like PCDWT/MnO<sub>2</sub> surfaces, facilitated by MnO<sub>2</sub> serving as a reactive template during polymerization. The ternary nanocomposite PCDWT/MnO<sub>2</sub>/PANI-3 g exhibited exceptional electrochemical performance, achieving a specific capacitance of 369.6F/g at 1.0 A/g in three-electrode configuration. Remarkably, it retained 95.5 % of its initial capacitance after 6,000 charge–discharge cycles at 10 A/g. Moreover, an asymmetric supercapacitor fabricated with PCDWT/MnO<sub>2</sub>/PANI-3 g and PCDWT electrodes exhibited a specific capacitance of 91.34F/g at 0.5 A/g. The device delivered a maximum energy density of 36.66 Wh kg<sup>−1</sup> at a power density of 424.99 W kg<sup>−1</sup> and maintained capacitance holdings of 87.72 % after 10,000 cycles at 10 A/g. This superior electrochemical performance can be attributed to the synergistic effects of the PCDWT/MnO<sub>2</sub> scaffold, which enhances charge transfer and electron transport, and the outer PANI layer, which improves the electrical conductivity of MnO<sub>2</sub>, protects against dissolution, and increases electroactive sites.</div></div>","PeriodicalId":355,"journal":{"name":"Journal of Electroanalytical Chemistry","volume":"974 ","pages":"Article 118692"},"PeriodicalIF":4.1,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142441505","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Potential-dependent kinetics of oxygen chemisorption as the crucial step of oxygen reduction reaction: GCDFT study 氧化学吸附的电位动力学是氧还原反应的关键步骤：GCDFT 研究

IF 4.1 3区化学

Journal of Electroanalytical Chemistry Pub Date : 2024-10-10 DOI: 10.1016/j.jelechem.2024.118708

Vitaliy A. Kislenko, Sergey V. Pavlov, Sergey A. Kislenko

{"title":"Potential-dependent kinetics of oxygen chemisorption as the crucial step of oxygen reduction reaction: GCDFT study","authors":"Vitaliy A. Kislenko, Sergey V. Pavlov, Sergey A. Kislenko","doi":"10.1016/j.jelechem.2024.118708","DOIUrl":"10.1016/j.jelechem.2024.118708","url":null,"abstract":"<div><div>Nitrogen-doped carbon materials (NCMs) are widely regarded as promising alternatives to expensive platinum-based electrocatalysts for the oxygen reduction reaction (ORR). While NCMs exhibit considerable electrochemical activity in alkaline media, their performance in acidic environments remains a significant challenge. However, acidic conditions are commercially desirable for ORR’s catalysis in proton-exchange membrane fuel cells (PEMFCs). The dramatic pH dependence of NCM effectiveness has sparked ongoing debate, with several factors under consideration, including surface protonation, variations in hydrogen binding energy, differences in proton donors, and interface structure. In this work, we present a grand canonical density functional theory (GCDFT) study of the chemisorption step on pristine and nitrogen-doped graphene. Through nudged elastic band (NEB) calculations at various electrode potentials, we propose a potential-dependent (and thus pH-dependent) mechanism of oxygen chemisorption at graphitic nitrogen (<span><math><msub><mrow><mi>N</mi></mrow><mrow><mi>gr</mi></mrow></msub></math></span>) defects, offering new insights into the pH dependency of the onset potential in NCM catalysts.</div></div>","PeriodicalId":355,"journal":{"name":"Journal of Electroanalytical Chemistry","volume":"974 ","pages":"Article 118708"},"PeriodicalIF":4.1,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142441508","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A nanostructure based voltammetric platform constructed with carbon nanofibers and erbium nanoparticles for the determination of yohimbine and its DNA binding 利用碳纳米纤维和铒纳米颗粒构建的基于纳米结构的伏安平台，用于测定育亨宾及其 DNA 结合力

IF 4.1 3区化学

Journal of Electroanalytical Chemistry Pub Date : 2024-10-10 DOI: 10.1016/j.jelechem.2024.118710

Şehriban Düzmen, Tuğçe Teker, Mehmet Aslanoglu

{"title":"A nanostructure based voltammetric platform constructed with carbon nanofibers and erbium nanoparticles for the determination of yohimbine and its DNA binding","authors":"Şehriban Düzmen, Tuğçe Teker, Mehmet Aslanoglu","doi":"10.1016/j.jelechem.2024.118710","DOIUrl":"10.1016/j.jelechem.2024.118710","url":null,"abstract":"<div><div>Yohimbine is a natural supplement to improve symptoms of erectile dysfunction. Yohimbine supplementations are also used for body composition and weight loss. Yohimbine may cause several complications including nausea, abdominal pain, dizziness, nervousness, anxiety and severe acute intoxication. Thus, a sensitive method of analysis is of requirement since many yohimbine-containing supplements are reported to be inaccurately labelled. For this purpose, a novel sensor was constructed by modifying a glassy carbon electrode (GCE) with ultrasonication-assisted preparation of erbium oxide nanoparticles and carbon nanofibers (GCE/CNFs@Er<sub>2</sub>O<sub>3</sub>) for the measurement of yohimbine. An electro-active surface area of 0.054, 0.196 and 0.330 cm<sup>2</sup> was calculated for GCE, GCE/CNFs and GCE/CNFs@Er<sub>2</sub>O<sub>3</sub>, respectively. The impact of nanoparticles of Er<sub>2</sub>O<sub>3</sub> resulted in a good synergistic effect, leading to a large increase in the peak response and a remarkable change in the oxidation potential (Epa) of yohimbine. The novel platform exhibited a linear range of 2.0 × 10<sup>-8</sup> ∼ 1.6 × 10<sup>-5</sup> M and a detection limit of 8.0 × 10<sup>-9</sup> M. GCE/CNFs@Er<sub>2</sub>O<sub>3</sub> exhibited high accuracy and excellent precision for the analysis of yohimbine capsule and urine. In addition, a standard Gibbs free-energy change (ΔG<sup>0</sup>) of –22.7 kJ/mol at 25 ℃ reveals that the interaction of yohimbine with DNA occurs spontaneously.</div></div>","PeriodicalId":355,"journal":{"name":"Journal of Electroanalytical Chemistry","volume":"974 ","pages":"Article 118710"},"PeriodicalIF":4.1,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142432791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Experimental and computational study of newly synthesized benzimidazole derivatives as corrosion inhibitors for mild steel in 1.0 M HCl: Electrochemical, surface studies, DFT modeling, and MC simulation 新合成的苯并咪唑衍生物作为 1.0 M HCl 中低碳钢缓蚀剂的实验和计算研究：电化学、表面研究、DFT 建模和 MC 模拟

IF 4.1 3区化学

Journal of Electroanalytical Chemistry Pub Date : 2024-10-10 DOI: 10.1016/j.jelechem.2024.118699

K. Azgaou , W. Ettahiri , E. Ech-chihbi , M. Adardour , Mohammad Azam , M. Benmessaoud , A. Baouid , Kim Min , S. El Hajjaji

{"title":"Experimental and computational study of newly synthesized benzimidazole derivatives as corrosion inhibitors for mild steel in 1.0 M HCl: Electrochemical, surface studies, DFT modeling, and MC simulation","authors":"K. Azgaou , W. Ettahiri , E. Ech-chihbi , M. Adardour , Mohammad Azam , M. Benmessaoud , A. Baouid , Kim Min , S. El Hajjaji","doi":"10.1016/j.jelechem.2024.118699","DOIUrl":"10.1016/j.jelechem.2024.118699","url":null,"abstract":"<div><div>Two newly synthesized benzimidazole compounds, 1-(Cyclopent-1-en-1-yl)-3-(prop-2-yn-1-yl)-1H-benzimidazol-2(3H)-one (<strong>IMD1</strong>) and 1-allyl-3-(cyclopent-1-en-1-yl)-1H-benzimidazol-2(3H)-one (<strong>IMD2</strong>), were evaluated for corrosion inhibition on mild steel (MS) in 1.0 M HCl solution. Techniques such as potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), and weight loss (WL) analysis were employed. EIS analysis indicated increased resistance with compound concentration, suggesting the formation of a protective film at the MS/HCl interface. The formation of this protective coating was further confirmed through SEM-EDX analysis. PDP plots suggested a mixed-type inhibition mechanism. At 10<sup>−4</sup> M concentration, IMD1 and IMD2 showed significant inhibition efficiencies of 98.1 % and 95.6 %, respectively. DFT gives insights into charge-sharing (donor–acceptor) interactions between inhibitor molecules and metallic surfaces. Monte Carlo simulation (MCS) confirmed these results, indicating that the molecules studied adsorbed almost parallel to the Fe (1 1 0) surface.</div></div>","PeriodicalId":355,"journal":{"name":"Journal of Electroanalytical Chemistry","volume":"974 ","pages":"Article 118699"},"PeriodicalIF":4.1,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142432792","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0