Search results

This paper aims to investigate the corrosion inhibition ability of 4–(4-nitrophenyl) thiazol-2-amine (NPT) on the copper in 1 M HCl.

The corrosion inhibitory ability of NPT on the copper in 1 M HCl was studied by electrochemical impedance spectroscopy, scanning electron microscopy and atomic force microscopy. Theoretical calculations (molecular dynamics simulation, density functional theory and the nucleus independent chemical shift [NICS] as aromaticity indicator of the molecule) were also performed.

The corrosion inhibition efficacy of this compound was about 80%. Nyquist plots display a small arc contributed to the film or oxide layer resistance and a large loop associated with charge transfer resistance. The inhibitor adsorption was under Langmuir’s adsorption model. ΔG⁰_ads values point to the presence of physical and chemical adsorption. Results of quantum chemical calculations showed that NPT has better interaction with copper than NPTH⁺. NICS of NPT in benzene or thiazole rings was less negative compared to NICS of NPTH⁺. Thus NPT shows less aromaticity compared with NPTH⁺, showing NPT can have better interaction with copper than NPTH⁺. NPT had more negative E_int value and more interactions with the Cu relative to NPTH⁺, this result was in agreement with the results of quantum chemical calculations.

NPT is an efficient corrosion inhibitor for copper in HCl. Theoretical calculations showed that NPT can have better interaction with copper than NPTH⁺. The results of the theoretical studies were in good agreement with the experimental studies.

The main purpose of the present work is to introduce two new Schiff bases as corrosion inhibitors (CIs) for carbon steel (CS). The anti-corrosion performance of these Schiff bases having N and S heteroatoms in their structures was investigated and compared in 2 M HCl electrolyte. The inhibitory activity of these Schiff bases was also assessed.

Common electrochemical assays like potentiodynamic polarization and electrochemical impedance measurements were used to evaluate the ability of compounds in reduction of the rate of corrosion. Quantum chemical calculations (QCCs) were also used to examine the corrosion inhibitive and the process related to the electrical and structural characteristics of the molecules acting as CIs.

The electrochemical measurements indicate that both Schiff bases acted as the efficient CIs of CS in 2 M HCl electrolyte. The adsorption of the Schiff base on the surface of the CS caused the corrosion to be inhibited. The change of Gibbs energies indicated that both physical and chemical interactions are involved in the adsorption of NNS and SNS on CS surfaces. The predicted QCCs of the CIs neutral and positively charged versions were well-aligned with those obtained by electrochemical experiments.

Using electrochemical experiments and quantum chemical modelings, two new Schiff bases, N-2-((2-nitrophenyl)thio)phenyl)-1-(pyrrole-2-yl)methanimine (NNS) and N-2-((2-nitrophenyl)thio)phenyl)-1-(thiophen-2-yl)methanimine (SNS), were evaluated as anti-corrosion agents for CS in 2 M HCl electrolyte. The DFT calculations were considered to compute the quantum chemical parameters of the inhibitors.

This study aims to prevent mild steel (MS) against corrosion in 0.5 M HCl solution, 2-amino-4-methoxy-6-methyl-1,3,5-triazine was used. The effectiveness of the compound as a corrosion inhibitor was studied via electrochemical, surface and theoretical calculation techniques.

For concentrations ranging from 0.5 to 10.0 mM, almost similar polarization resistances were obtained from electrochemical impedance spectroscopy (EIS) and linear polarization resistance tests. It also investigated inhibitive activity of 2-amino-4-methoxy-6-methyl-1,3,5-triazine on the steel surface using scanning electron and atomic force microscope instruments. Langmuir adsorption is the best matched isotherm for the adsorption of the inhibitor to the steel surface.

EIS method was used to determine inhibition efficiency, which was determined to be 95.7% for 10.0 mM inhibitor containing acid solution. Density functional theory’s predictions for quantum chemistry agreed well with the other experimental results.

The methods used in this study are effective and applicable; the used organic inhibitor is 2-amino-4-methoxy-6-methyl-1,3,5-triazine; and protective effectiveness is important, which is crucial for the task of MS corrosion prevention.

This paper aims to study the corrosion inhibition behavior of imidazopyridine and its three derivatives on brass.

The authors performed weight loss experiments, electrochemical experiments including the polarization curve and electrochemical impedance spectrum, corrosion morphology observation using scanning electron microscope (SEM) and atomic force microscope (AFM) and surface composition analysis via X-ray photoelectron spectroscopy (XPS) to analyze the corrosion inhibition behavior of imidazopyridine and its three derivatives on brass by using quantum chemical calculation (Gaussian 09), molecular dynamics simulation (M-S) and Langmuir adsorption isotherm.

According to the results, imidazole-pyridine and its derivatives were found to be modest or moderately mixed corrosion inhibitors; moreover, they were spontaneously adsorbed on the metal surface in a single-layer, mixed adsorption mode.

The corrosion inhibition properties of pyrazolo-[1,2-a]pyridine and its derivatives on brass in sulfuric acid solution were analyzed through weight loss and electrochemical experiments. Moreover, SEM and AFM were simultaneously used to observe the corrosion appearance. Furthermore, XPS was used to analyze the surface. Then, Gaussian 09 and M-S were combined along with the Langmuir adsorption isotherm to investigate the corrosion inhibition mechanism of imidazole-[1,2-a]pyridine and its derivatives.

Gallic acid is a substance that is widely found in nature. Initially, it was only used as a corrosion inhibitor to retard the rate of corrosion of metals. In recent years, with intensive research by scholars, the modification of coatings containing gallic acid has become a hot topic in the field of metal protection. This study aims to summarize the various preparation methods of gallic acid and its research progress in corrosion inhibitors and coatings, as well as related studies using quantum chemical methods to assess the predicted corrosion inhibition effects and to systematically describe the prospects and current status of gallic acid applications in the field of metal corrosion inhibition and protection.

First, the various methods of preparation of gallic acid in industry are understood. Second, the corrosion inhibition principles and research progress of gallic acid as a metal corrosion inhibitor are presented. Then, the corrosion inhibition principles and research progress of gallic acid involved in the synthesis and modification of various rust conversion coatings, nano-coatings and organic resin coatings are described. After that, studies related to the evaluation and prediction of gallic acid corrosion inhibition on metals by quantum chemical methods are presented. Finally, new research ideas on gallic acid in the field of corrosion inhibition and protection of metals are summarized.

Gallic acid can be used as a corrosion inhibitor or coating in metal protection.

There is a lack of research on the synergistic improvement of gallic acid and other substances.

The specific application of gallic acid in the field of metal protection was summarized, and the future research focus was put forward.

To the best of the authors’ knowledge, this paper systematically expounds on the research progress of gallic acid in the field of metal protection for the first time and provides new ideas and directions for future research.

A highly selective cyanide phenoxazine-based fluorescence chemosensor POH was created to detect cyanide (CN) ions.

A malonitrile was added to a phenoxazine fluorophore to make this widely available chemosensor. By fluorescence spectroscopy, the sensor POH showed turn-off fluorescence emission for CN with 2:1 binding stoichiometry in CH₃CN/H₂O (90:10 v/v) medium.

The detection limits for CN were 9.8 × 10⁻⁹ M, which were much lower than WHO standards. NMR and FT-IR investigations backed up the suggested sensor POH mechanism.

The detection CN method should be applicable in a number of situations, where the CN anion for fresh water and drinking water has to be quickly and accurately analyzed.

Nanosensors have a wide range of applications because of their high sensitivity, selectivity and specificity. In the past decade, extensive and pervasive research related to nanosensors has led to significant progress in diverse fields, such as biomedicine, environmental monitoring and industrial process control. This led to better and more efficient detection and monitoring of physical and chemical properties at better resolution, opening new horizons in the development of novel technologies and applications for improved human health, environment protection, enhanced industrial processes, etc.

In this paper, the authors discuss the application of citation network analysis in the field of nanosensor research and development. Cluster analysis was carried out using papers published in the field of nanomaterial-based sensor research, and an in-depth analysis was carried out to identify significant clusters. The purpose of this study is to provide researchers to identify a pathway to the emerging areas in the field of nanosensor research. The authors have illustrated the knowledge base, knowledge domain and knowledge progression of nanosensor research using the citation analysis based on 3,636 Science Citation Index papers published during the period 2011 to 2021.

Among these papers, the bibliographic study identified 809 significant research publications, 11 clusters, 556 research sector keywords, 1,296 main authors, 139 referenced authors, 63 nations, 206 organizations and 42 journals. The authors have identified single quantum dot (QD)-based nanosensor for biological applications, carbon dot-based nanosensors, self-powered triboelectric nanogenerator-based nanosensor and genetically encoded nanosensor as the significant research hotspots that came to the fore in recent years. The future trend in nanosensor research might focus on the development of efficient and cost-effective designs for the detection of numerous environmental pollutants and biological molecules using mesostructured materials and QDs. It is also possible to optimize the detection methods using theoretical models, and generalized gradient approximation has great scope in sensor development.

The future trend in nanosensor research might focus on the development of efficient and cost-effective designs for the detection of numerous environmental pollutants and biological molecules using mesostructured materials and QDs. It is also possible to optimize the detection methods using theoretical models, and generalized gradient approximation has great scope in sensor development.

This is a novel bibliometric analysis in the area of “nanomaterial based sensor,” which is carried out in CiteSpace software.

This paper aims to prepare a new donor–π–acceptor (D–π–A) and acceptor–π– D–π–A (A–π–D–π–A) phenothiazine (PTZ) in conjugation with vinyl isophorone (PTZ-1 and PTZ-2) were designed and their molecular shape, electrical structures and characteristics have been explored using the density functional theory (DFT). The results satisfactorily explain that the higher conjugative effect resulted in a smaller high occupied molecular orbital–lowest unoccupied molecular orbital gap (Eg). Both compounds show intramolecular charge transfer (ICT) transitions in the ultraviolet (UV)–visible range, with a bathochromic shift and higher absorption oscillator strength, as determined by DFT calculations.

The produced PTZ-1 and PTZ-2 sensors were characterized using various spectroscopic methods, including Fourier-transform infrared spectroscopy and nuclear magnetic resonance spectroscopy (¹H/¹³CNMR). UV–visible absorbance spectra of the generated D–π–A PTZ-1 and A–π–D–π–A PTZ-2 dyes were explored in different solvents of changeable polarities to illustrate positive solvatochromism correlated to intramolecular charge transfer.

The emission spectra of PTZ-1 and PTZ-2 showed strong solvent-dependent band intensity and wavelength. Stokes shifts were monitored to increase with the increase of the solvent polarity up to 4122 cm⁻¹ for the most polar solvent. Linear energy-solvation relationship was applied to inspect solvent-dependent Stokes shifting. Quantum yield (ф) of PTZ-1 and PTZ-2 was also explored. The maximum UV–visible absorbance wavelengths were detected at 417 and 419 nm, whereas the fluorescence intensity was monitored at 586 and 588 nm.

The PTZ-1 and PTZ-2 dyes leading to colorimetric and emission spectral changes together with a color shift from yellow to red.

The theoretical findings serve as a foundation for further research into understanding sulfide-based solid-state electrolytes, ultimately advancing the progress of all-solid-state batteries.

The electronic properties of Li₇P₃S₁₁ are thoroughly explored through first-principles calculations.

This investigation encompasses the intricate atom-dominated valence and conduction bands, spatial charge density distribution and the breakdown of atom and orbital contributions to van Hove singularities. Additionally, the compound’s wide and discrete energy spectra reflect the substantial variations in bond lengths and its highly anisotropic geometric structure. The complex and nonuniform chemical environment indicates the presence of intricate hopping integrals.

This study provides valuable insights into the critical multiorbital hybridizations occurring in the Li-S and P-S chemical bonds. To validate the theoretical predictions, experimental techniques can be employed. By combining theoretical predictions with experimental data, a comprehensive understanding of the geometric and electronic characteristics of Li₇P₃S₁₁ can be achieved.

This study aims to investigate the potential of the decorated boron nitride nanocage (BNNc) with transition metals for capturing carbon monoxide (CO) as a toxic gas in the air.

BNNc was modeled in the presence of doping atoms of titanium (Ti), vanadium (V), chromium (Cr), cobalt (Co), copper (Cu) and zinc (Zn) which can increase the gas sensing ability of BNNc. In this research, the calculations have been accomplished by CAM–B3LYP–D3/EPR–3, LANL2DZ level of theory. The trapping of CO molecules by (Ti, V, Cr, Co, Cu, Zn)–BNNc has been successfully incorporated because of binding formation consisting of C → Ti, C → V, C → Cr, C → Co, C → Cu, C → Zn.

Nuclear quadrupole resonance data has indicated that Cu-doped or Co-doped on pristine BNNc has high fluctuations between Bader charge versus electric potential, which can be appropriate options with the highest tendency for electron accepting in the gas adsorption process. Furthermore, nuclear magnetic resonance spectroscopy has explored that the yield of electron accepting for doping atoms on the (Ti, V, Cr, Co, Cu, Zn)–BNNc in CO molecules adsorption can be ordered as follows: Cu > Co >> Cr > Zn ˜ V> Ti that exhibits the strength of the covalent bond between Ti, V, Cr, Co, Cu, Zn and CO. In fact, the adsorption of CO gas molecules can introduce spin polarization on the (Ti, V, Cr, Co, Cu, Zn)–BNNc which specifies that these surfaces may be used as magnetic-scavenging surface as a gas detector. Gibbs free energy based on IR spectroscopy for adsorption of CO molecules adsorption on the (Ti, V, Cr, Co, Cu, Zn)–BNNc have exhibited that for a given number of carbon donor sites in CO, the stabilities of complexes owing to doping atoms of Ti, V, Cr, Co, Cu, Zn can be considered as: CO →Cu–BNNc >> CO → Co–BNNc > CO → Cr–BNNc > CO → V–BNNc > CO → Zn–BNNc > CO → Ti–BNNc.

This study by using materials modeling approaches and decorating of nanomaterials with transition metals is supposed to introduce new efficient nanosensors in applications for selective sensing of carbon monoxide.