Iron Surface Research Articles

The influence of laser process parameters on the Iron loss of grain-oriented silicon steel

Laser scribing effectively reduces the energy loss of grain-oriented silicon steel in alternating and pulsating magnetic fields. This study focuses on the 27Q120 material, analyzes the macroscopic surface morphology and iron loss variations of grain-oriented silicon steel under the influence of two types of laser spots (circular spots without the application of a diffractive optical element (DOE) and rectangular spots formed by a DOE), laser power (600W to 2400W), and scribing spacing (3.5mm to 7.5mm) as process parameters. The relationship between magnetic domain width, stress, and iron loss was analyzed. The result shows that the iron loss improvement rates (β) achieved with circular and rectangular spot scribing were 16.054% and 17.116%, respectively. Corresponding magnetic domain widths were 0.17754 mm and 0.1636 mm, with hysteresis losses of 0.5114 W/kg and 0.5033 W/kg, respectively. Under the same laser power and scribing spacing, a lower energy density significantly reduced the damage to the surface macroscopic morphology by the laser, leading to improved iron loss. Furthermore, the iron loss of grain-oriented steel is positively correlated with the width of magnetic domains and negatively correlated with compressive stress.

Enhanced erosion-corrosion resistance of monolithic ENP coating on ductile cast iron by using electrochemical pretreatment and heat treatment

This research aims to enhance the erosion-corrosion durability of monolithic ENP coating used on ductile cast iron. The ENP coating does not usually adhere well to the cast iron surface due to the special characteristics and innertness of the graphite sphere so an electrochemical surface pre-treatment containing a cathodic treatment was implemented to ensure proper adhesion of the coating to the surface. A slurry pot erosion-corrosion test was performed at a linear velocity of 10 m/s for 16 h, and it verified the efficacy of the treatment. Three different heat treatments were carried out on coated samples at 200 °C, 400 °C, and 600 °C. The sample heat-treated at 600 °C exhibited a pseudo-passivation behavior and displayed the best corrosion resistance of 0.1407 μA/cm2. Nonetheless, in erosion-corrosion tests, it was outperformed by other coatings due to the removal of its oxide layer. The heat treatment at 400 °C resulted in the highest hardness of 871 Vickeres and the best erosion-corrosion resistance of 8.8 mpy compared to 11.74 mpy for the as-plated sample and 381.3 mpy for the cast iron substrate.

Surface iron concentration gradient: A strategy to suppress Mn3+ Jahn-Teller effect in lithium manganese iron phosphate

To address the low energy density of LiFePO4 (LFP) for electric vehicles and high-voltage energy storage, LiMn0.5Fe0.5PO4 (LMFP) provides a potential solution but faces performance degradation due to Mn3+-induced Jahn-Teller distortion and Mn ion dissolution during cycling. This study proposes a surface engineering strategy to enhance LMFP’s electrochemical performance by increasing surface iron concentration and reducing manganese content, based on the electronic differences between Mn3+ and Fe3+ in MO6 octahedra. Density Functional Theory (DFT) calculations confirmed the viability of this approach by analyzing volume changes and binding energies with HF during charging. Guided by DFT, an LMFP@LFP/C material was synthesized with a high-iron-concentration surface layer (∼2 nm), as observed through AC-STEM. Post-cycling TEM analysis and corrosion simulations demonstrated that LMFP@LFP/C suppresses Mn ion dissolution and stabilizes the crystal lattice compared to unmodified LMFP/C. Electrochemical tests showed that LMFP@LFP/C has superior electronic conductivity and faster lithium-ion diffusion. It delivered an initial discharge capacity of 150.82 mAh g−1 at 0.1C, surpassing LMFP/C (147.65 mAh g−1). At 1C, LMFP@LFP/C retained 95.85 % of its capacity after 500 cycles, significantly outperforming LMFP/C (74.18 %). This surface modification strategy advances phosphate-based cathode materials for electric vehicles and renewable energy applications.

Atomic-Level Insights into the Adsorption of Methyl-Substituted Quinoxalinones on Fe(110): A Dispersion-Corrected DFT Analysis.

Corrosion of metallic equipment is a critical issue across various industries, necessitating the development of advanced protective strategies. This study utilized dispersion-corrected density functional theory (DFT) with Becke-Johnson D3(BJ) to examine the atomic-level adsorption of quinoxalinones on Fe(110) surfaces, focusing on optimizing substitution strategies to enhance corrosion inhibition. Three quinoxalinones, quinoxalin-2(1H)-one (QNO), 3-methylquinoxalin-2(1H)-one (QNOM), and 3,7-dimethylquinoxalin-2(1H)-one (QNO2M), were investigated in various configurations and protonation states. Protonated quinoxalinones demonstrated a stronger surface affinity, primarily interacting through oxygen atoms and conjugated systems, with greater energetic stability compared to neutral molecules, driven by enhanced electrostatic interactions and charge transfer mechanisms. The parallel adsorption configuration was more stable than the perpendicular mode, which in some adsorption systems did not form bonds with the iron surface. Notably, the presence of methyl substitutions did not significantly enhance adsorption strength; QNO exhibited higher energetic stability due to reduced steric interference, which maintained its planarity. Projected density of states (PDOS), electron density difference (EDD), and electron localization function (ELF) analyses confirmed the importance of charge transfer between quinoxalinone active sites and the 3d orbitals of iron in stabilizing the adsorption of molecules. These findings underscore the importance of judicious quinoxalinone functionalization to preserve their efficacy as corrosion inhibitors.

Synthesis and evaluation of anticorrosive properties of cationic benzenesulphonamide surfactants on carbon steel under sweet conditions: Empirical and computational investigations

In this study, three cationic surfactants bearing a benzenesulphonamide moiety as corrosion inhibitors (PSA-8, PSA-10, PSA-12) were synthesized using a straightforward two-step process. Their chemical structures were investigated via spectroscopic tools such as 1H and 13C NMR. The surface activity of as-prepared cationic surfactants was examined. To evaluate the effectiveness of these surfactants in the corrosion protection of carbon steel pipelines (C1018-steel) in a CO2-3.5 % NaCl environment, several techniques were used, including electrochemical measurements (potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) techniques), surface morphology examinations applying X-ray photoelectron spectroscopy (XPS) analysis, density functional theory (DFT) calculations, and Monte Carlo (MC) simulations. Notably, the corrosion efficiency of the PSA surfactants was compared with previously reported cationic surfactants containing the CN group (i.e., an electron-withdrawing group). The experimental results showed excellent inhibition performance of the PSA surfactants, with inhibition capacities ranging from 92.8 % to 97.0 %. This indicates that removing the CN group has significantly enhanced the corrosion inhibition efficiency, shedding light on the electronic effectas well as the adsorption and corrosion processes. Analysis of the Tafel data indicated that these surfactants functioned as mixed-type inhibitors and followed the Langmuir isotherm model in their adsorption on the carbon steel interface and the corrosive medium. XPS analysis confirmed the establishment of a shielding barrier at the interface of the carbon steel. DFT calculations were employed to establish the correlations between theoretical parameters and experimental observations, thereby validating their connection. Moreover, the employment of MC simulations validated the efficacy of the adsorption properties of the synthesized surfactants on the iron (110) surface. Ultimately, this investigation provides substantial insights into the development and formulation of bioactive inhibitors characterized by their potent inhibitory effectiveness.

Toward Finding the Role of Surface Iron Ions in Enhancing Oxygen-Evolution Reaction.

The oxygen evolution reaction (OER) in alkaline media is crucial for energy conversion technologies, and Fe-based catalysts have garnered significant attention for their efficacy. In this study, we provide an investigation of Fe-based catalysts under OER conditions using some techniques. Our findings reveal minimal structural alterations in the bulk FeHxOy framework during OER, indicating that the bulk structure remains largely intact. Instead, the catalytic activity is primarily localized on the material's surface. This conclusion is corroborated by the measured low electrochemical surface area (ECSA) of FeHxOy, suggesting that its limited OER performance stems from a paucity of active sites rather than low intrinsic activity. The superior efficiency of Fe ions in conductive oxides or on conductive metal substrates (e.g., copper and gold) in OER is attributed to the increased availability of surface-active sites in these systems. To further elucidate this phenomenon, we investigated two additional systems: NiFe and VFe (hydr)oxides. For NiFe (hydr)oxides, we demonstrate that only surface Fe ions contribute actively to OER. In contrast, in VFe (hydr)oxides, the removal of vanadium resulted in a marked increase in ECSA and the generation of defect sites, significantly enhancing OER activity. These findings provide critical insights into the surface-specific role of Fe ions in catalytic activity and could inform future design strategies for more efficient OER catalysts by optimizing the availability and reactivity of surface-active Fe sites.

Unlocking High Capacity and Reversible Alkaline Iron Redox Using Silicate-Sodium Hydroxide Hybrid Electrolytes.

Alkaline iron (Fe) batteries are attractive due to the high abundance, low cost, and multiple valent states of Fe but show limited columbic efficiency and storage capacity when forming electrochemically inert Fe3O4 on discharging and parasitic H2 on charging. Herein, sodium silicate is found to promote Fe(OH)2/FeOOH against Fe(OH)2/Fe3O4 conversions. Electrochemical experiments, operando X-ray characterization, and atomistic simulations reveal that improved Fe(OH)2/FeOOH conversion originates from (i) strong interaction between sodium silicate and iron oxide and (ii) silicate-induced strengthening of hydrogen-bond networks in electrolytes that inhibits water transport. Furthermore, the silicate additive suppresses hydrogen evolution by impairing energetics of water dissociation and hydroxyl de-sorption on iron surfaces. This new silicate-assisted redox chemistry mitigates H2 and Fe3O4 formation, improving storage capacity (199 mAh g-1 in half-cells) and coulombic efficiency (94 % after 400 full-cell cycles), paving a path to realizing green battery systems built from earth-abundant materials.

Synthesis, characterization, biological activity, computational evaluation and molecular docking simulation of dimeric Cu(II) carboxylate complexes

Copper(II) carboxylate complexes are important in biological fields. In this study, five new dinuclear Cu(II) complexes having the general formulae [Cu2(Cl-PAA)2(DMSO)2] (1), [Cu2(Cl-PAA)2(phen)2] (2), [Cu2(Cl-PAA)2(bipy)2] (3), [Cu2(Cl-PAA)2(py)2] (4), [Cu2(Cl-PAA)2(Cl-Py)2] (5) were synthesized and characterized by FTIR and UV–Vis spectrophotometry. FTIR study supported the monodentate nature of the carboxylate in complexes 2 and 3 while bidentate bridging behavior of carboxylate was observed in complexes 1, 4 and 5. UV–Vis study revealed the presence of d-d transition in visible region, while charge transfer band was observed in ultraviolet region. Antimicrobial activities of complexes 1–5 were studied among which complexes 1, 2 and 4 showed good activities. The results of antioxidant assay demonstrated that free radical scavenging activity by Cu(II) complex containing 1,10-phenanthroline was higher compared to other complexes. All the synthesized complexes were optimized by DFT-d-based DMol3 module in Material Studio. After that, the quantum chemical parameters containing hardness, softness, and electrophilicity were calculated. Based on value of (ω), complex 2 showed the best biological activity that supported experimental studies. All complexes were investigated by molecular docking with cytochrome P450 14 alpha-sterol demethylase (1ea1), the docking findings demonstrated that complex 2 had the highest interaction with cytochrome P450 due to the biggest interaction energy of complex 2 as compared with other complexes. In addition, according to corrosion studies, complex 2 showed highest coating on the iron (110) surface protecting the iron from corrosion due to high adsorption value.

Exploring the adsorption characteristics of quinoline derivatives on iron via ab initio DFT simulations and COSMO-RS profiles

Quinoline derivatives have been the subject of extensive research due to their excellent electronic properties and wide range of applications. This study conducts a comprehensive computational examination of the adsorption properties of substituted quinoline derivatives on Fe(110) surfaces. Four specific compounds, namely 2-amino-7-hydroxy-4-phenyl-1,4-dihydroquinoline-3-carbonitrile (QN1), 2-amino-7-hydroxy-4-(p-tolyl)-1,4-dihydroquinoline-3-carbonitrile (QN2), 2-amino-7-hydroxy-4-(4-methoxyphenyl)-1,4-dihydroquinoline-3-carbonitrile (QN3), and 2-amino-4-(4-(dimethylamino)phenyl)-7-hydroxy-1,4-dihydroquinoline-3-carbonitrile (QN4) were investigated using first-principles density functional theory (DFT) calculations along with COSMO-RS analysis for solvation properties. Our results revealed that the presence of functional groups significantly influence the adsorption strength on Fe(110) surfaces. Quinoline molecules have adsorbed on the iron surface through complex mechanisms involving physical interactions and charge transfer. Specifically, QN1 and QN4 showed strong physical interactions with iron atoms while QN2 and QN3 exhibited high affinity to coordinate with Fe atoms. The stability of coordinated quinolines was enhanced by a notable charge redistribution and bond formation as observed via projected density of states (PDOS). On the other hand, electron density difference (EDD) and electron localization function (ELF) iso-surfaces highlighted the critical role of van der Waals interactions, predominantly influenced by nitrogen atoms, in stabilizing the adsorbed molecules. The COSMO-RS analysis elucidated the solvation characteristics, emphasizing the importance of hydrogen bond donor (HBD) and hydrogen bond acceptor (HBA) in the interaction of quinolines with water molecules. Overall, this study provides crucial insights into the molecular mechanisms underlying the corrosion inhibition properties of quinoline derivatives, emphasizing the influence of functional groups and solvation effects on adsorption behavior and stability.

How does the integration of amino acids enhance the bonding ability of triazine-based inhibitors with iron surfaces: Insights from SCC-DFTB, COSMO-RS and molecular dynamics simulations

Theoretical investigations into the adsorption of molecules on metal surfaces play a pivotal role in the development of more efficient corrosion inhibitors. This study offers a novel approach by combining Density Functional Tight Binding (DFTB), Molecular Dynamics (MD) simulations, and conductor-like screening model for realistic solvation (COSMO-RS) calculations to comprehensively assess the interaction and diffusion properties of glycine (Gly), 2,2′-azanediyldiacetic acid (IDA), and 5-aminopentanoic acid (5-APA) with two 1,3,5-triazine (Tris) derivatives (Tris-Gly and Tris-IDA) for corrosion protection of carbon steel in acidic medium. The solvation properties of these molecules were evaluated alongside their interaction strength with the Fe(1 1 0) surface, considering both neutral and protonated forms. DFTB simulations revealed a clear trend in interaction energies, following the order: Tris-IDA > Tris-Gly > 5-APA > IDA > Gly. It ranges from −1.191 eV to −1.853 eV, with the highest stability observed for protonated Tris-IDA (−1.853 eV), while neutral Glycine exhibits the lowest interaction energy (−1.263 eV). While these theoretical results diverged slightly from experimental observations, with Tris-Gly outperforming Tris-IDA, this discrepancy was attributed to steric effects and solvent interactions. The DFTB results also indicated strong covalent interactions, particularly involving acetic groups, between the inhibitors’ orbitals and the iron’s 3d orbitals. MD simulations further demonstrated the impact of protonation on inhibitor mobility, with reduced diffusion coefficients due to enhanced electrostatic interactions and hydrogen bonding. COSMO-RS solvation analysis confirmed the strong hydrogen bonding capabilities of these molecules with water. Overall, this study elucidates the mechanisms of corrosion inhibition by integrating multiple simulation techniques, providing key molecular insights that can guide the design of more effective corrosion inhibitors. The findings emphasize the significance of electronic interactions and molecular structure in enhancing inhibitor performance, making this a valuable contribution to corrosion science.

A High-Power, Flexible, and Magnetically Attachable Radiative Cooling Film

Radiative cooling is an environmentally friendly, passive cooling technology that operates without energy consumption. Current research primarily focuses on optimizing the optical properties of radiative cooling films to enhance their cooling performance. In practical applications, thermal contact between the radiative cooling film and the object significantly influences the ultimate cooling performance. However, achieving optimal thermal contact has received limited attention. In this study, we propose and experimentally demonstrate a high-power, flexible, and magnetically attachable and detachable radiative cooling film. This film consists of polymer metasurface structures on a flexible magnetic layer. The monolithic design allows for convenient attachment to and detachment from steel or iron surfaces, ensuring optimal thermal contact with minimal thermal resistance and uniform temperature distribution. Our magnetic radiative cooling film exhibits superior cooling performance compared to non-magnetic alternatives. It can reduce the temperature of stainless-steel plates under sunlight by 15.2 °C, which is 3.6 °C more than that achieved by non-magnetic radiative cooling films. The radiative cooling power can reach 259 W∙m−2 at a working temperature of 70 °C. Unlike other commonly used attachment methods, such as thermal grease or one-off tape, our approach allows for detachment and reusability of the cooling film according to practical needs. This method offers great simplicity, flexibility, and cost-effectiveness, making it promising for broad applications, particularly on non-horizontal irregular surfaces previously considered challenging.

Effect of Electric Fields on the Decomposition of Phosphate Esters.

Phosphate esters decompose on metal surfaces and form protective polyphosphate films. For many applications, such as in lubricants for electric vehicles and wind turbines, an understanding of the effect of electric fields on molecular decomposition is urgently required. Experimental investigations have yielded contradictory results, with some suggesting that electric fields improve tribological performance, while others have reported the opposite effect. Here, we use nonequilibrium molecular dynamics (NEMD) simulations to study the decomposition of tri-n-butyl phosphate (TNBP) molecules nanoconfined between ferrous surfaces (iron and iron oxide) under electrostatic fields. The reactive force field (ReaxFF) method is used to model the effects of chemical bonding and molecular dissociation. We show that the charge transfer with the polarization current equalization (QTPIE) method gives more realistic behavior compared to the standard charge equilibration (QEq) method under applied electrostatic fields. The rate of TNBP decomposition via carbon-oxygen bond dissociation is faster in the nanoconfined systems than that in the bulk due to the catalytic action of the surfaces. In all cases, the application of an electric field accelerates TNBP decomposition. When electric fields are applied to the confined systems, the phosphate anions are pulled toward the surface with high electric potential, while the alkyl cations are pulled to the surface with lower potential, leading to asymmetric film growth. Analysis of the temperature- and electric field strength-dependent dissociation rate constants using the Arrhenius equation suggests that, on reactive iron surfaces, the increased reactivity under an applied electric field is driven mostly by an increase in the pre-exponential factor, which is linked to the number of molecule-surface collisions. Conversely, the accelerated decomposition of TNBP on iron oxide surfaces can be attributed to a reduction in the activation energy with increasing electric field strength. Single-molecule nudged-elastic band (NEB) calculations also show a linear reduction in the energy barrier for carbon-oxygen bond breaking with electric field strength, due to stabilization of the charged transition state. The simulation results are consistent with experimental observations of enhanced and asymmetric tribofilm growth under electrostatic fields.

Exploring the Effectiveness of 3-Chloro-4-morpholin-4-yl-1,2,5-thiadiazole as a Eco-Friendly Corrosion Inhibitor for Mild Steel in HCl Solution: Experimental and DFT Analysis

Corrosion is a significant issue in many industries, particularly where metals are exposed to harsh chemical environments. This study investigates the efficacy of 3-Chloro-4-morpholin-4-yl-1,2,5-thiadiazole (CMTD) as a corrosion inhibitor for mild steel in 1 M HCl solution across a temperature range of 303–333 K. Using weight loss measurements, electrochemical impedance spectroscopy (EIS), and potentiodynamic polarization techniques, the inhibition efficiency of CMTD was evaluated at different concentrations and temperatures. The results show that CMTD achieves a maximum inhibition efficiency of 96.8% at a highest inhibitor concentration, even at elevated temperatures. The adsorption of CMTD on the mild steel surface follows the Langmuir adsorption isotherm, with a calculated free energy of adsorption (ΔGads) of -39.5 kJ/mol, confirming a spontaneous chemisorption process. Quantum chemical Density Functional Theory (DFT) studies further elucidated the relationship between CMTD's molecular structure and its inhibition efficiency. Key parameters, including the energy gap (Egap = 3.551 eV), highest occupied molecular orbital (EHOMO = -6.317 eV), and lowest unoccupied molecular orbital (ELUMO = -2.766eV), were calculated to understand CMTD's reactivity. Additionally, global reactivity descriptors such as chemical hardness (η), electronegativity (χ), and the electron fraction transferred (ΔN) from CMTD to the iron surface were analyzed. These findings suggest that CMTD is highly effective in preventing corrosion and can be applied in industries where mild steel is exposed to acidic environments, such as in petrochemical and industrial cleaning processes.

Imidazole derivative for corrosion protection: A comprehensive theoretical and experimental study on mild steel in acidic environments

The inhibition efficiency derivative imidazole, 2-mercapto-5,5-diphenyl-3,5-dihydro-4 H-imidazol-4-one (AM0), against corrosion in a hydrochloric acid (HCl) environment was studied. The research focused on the compound's ability to adsorb onto mild steel surfaces. Various experimental techniques, including potentiodynamic polarization (PDP), electrochemical frequency modulation (EFM), and impedance spectroscopy (EIS), were employed to analyze the inhibitory effects. Results showed that the effectiveness of AM0 increased with concentration, reaching an inhibitory efficiency of 95.1 %. Polarization studies revealed that the inhibitor displayed mixed-type behavior. The adsorption process was modeled using the Langmuir adsorption model. Surface characterization techniques such as scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDS), and X-ray photoelectron spectroscopy (XPS) were utilized to examine the inhibited corrosion surfaces. Theoretical calculations based on density functional theory (DFT) and density functional tight binding (DFTB) suggested that inhibitors with electron-accepting capabilities exhibited strong interactions with the iron surface, shedding light on specific bond formations that contribute to the stability and interaction dynamics at the molecular interface. This study provides valuable information on the corrosion inhibition potential of the new imidazole compound, offering important pointers for the development of effective corrosion inhibitors in acidic environments.

Controllable phase transition process of polycrystalline diamond surface for low friction via suppressing oxygen involved tribochemical reactions

The diamond inner wall of drawing die is crucial for the precise formation of ultra-fine wires during the drawing process. Unexpectedly, when drawing soft metal wire, a significant wear occurs on hard-phase diamond surface, resulting in increased friction at the drawing interface, which leads to the wire cross-section distortion, uneven wire diameter, surface scratches and burrs. In this study, the interface interaction and friction products between diamond and iron were investigated, focusing on the primary factors influencing diamond phase transitions by adjusting friction atmosphere. Whether in air or nitrogen, the friction coefficient (CoF) decreases with the increase of load, but CoF value is relatively lower in nitrogen environment. The friction curve of diamond against iron stabilized after an initial downward trend, reaching a minimum CoF of 0.08 in nitrogen under a load of 15 N. The friction mechanism is explained through material transfer, friction products, phase transition, tribolayer formation, and interfaces interactions. It is speculated that in nitrogen, even if a small amount of oxide forms on iron surface, iron remains in contact with diamond, generating a large amount of iron carbide and inducing the graphitization of diamond, which would act as a lubricating role. In contrast, in air, oxygen atoms continuously interact with iron, forming a dense oxide film at the friction interface, which prevents carbon from continuous contacting iron atoms and limits the formation of iron carbide. Overall, the discovery provides new insights into the interaction between metals and diamonds, and offers theoretical guidance for the drawing of iron wires.

Sulfidation of Nanoscale Zero-Valent Iron by Sulfide: The Dynamic Process, Mechanism, and Role of Ferrous Iron.

Sulfidation of nanoscale zerovalent iron (nZVI) can enhance particle performance. However, the underlying mechanisms of nZVI sulfidation are poorly known. We studied the effects of Fe2+ on 24-h dynamics of nZVI sulfidation by HS- using a dosed S to Fe molar ratio of 0.2. This shows that in the absence of Fe2+, HS- rapidly adsorbed onto nZVI particles and reacted with surface iron oxide to form mackinawite and greigite (<0.5 h). As nZVI corrosion progressed, amorphous FeSx in solution deposited on nZVI, forming S-nZVI (0.5-24 h). However, in the initial presence of Fe2+, the rapid reaction between HS- and Fe2+ produced amorphous FeSx, which deposited on the nZVI and corroded the surface iron oxide layer (<0.25 h). This was followed by redeposition of colloidal iron (hydr)oxide on the particle surface (0.25-8 h) and deposition of residual FeSx (8-24 h) on S-nZVI. S loading on S-nZVI was 1 order of magnitude higher when Fe2+ was present. Surface characterization of the sulfidated particles by TEM-SAED, XPS, and XAFS verified the solution dynamics and demonstrated that S2- and S22-/Sn2- were the principal reduced S species on S-nZVI. This study provides a methodology to tune sulfur loading and S speciation on S-nZVI to suit remediation needs.

Friction Mechanism of Sulfur-Containing Lubricant Additives Confined between Fe(100) Substrates.

Sulfur-containing lubricant additives can chemically react with metal surfaces under extreme conditions, such as high temperature and high pressure, forming protective films on the surfaces. However, the formation mechanisms and the friction-reducing and antiwear properties of these films remain unclear. In this study, we investigated the friction process of sulfur-containing additives confined between two iron surfaces using reactive molecular dynamics simulations. Our research revealed that in systems with a higher S/C ratio, an iron sulfide layer formed on the iron surfaces with Fe-S-Fe bridging bonds at the interface, resulting in relatively smaller friction and wear even under higher loads. However, in systems with lower S/C ratios, the presence of numerous interfacial Fe-Cn-Fe bridging bonds, caused by the hydrocarbon radicals released from the additives, led to the formation of thick amorphous shearing bands at the interface between the two substrates. In this case, the distributed sulfur atoms also exhibited some effect in reducing the shear resistance of the amorphous shearing bands due to the weak strength of S-Fe bonds compared to the strength of C-Fe bonds. These atomic-level insights help understand the antiwear characteristics of sulfur-containing lubricant additives confined between iron substrates.

Boron removal from wastewater via coordinative adsorption assisted by Fenton-Induced Oxoprecipitation/Flocculation

Chemical precipitation is widely used for boron removal from water in industrial-scale processes, though a following post treatment is generally required to meet the concentration set by current international standards.In this work, chemical precipitation of boron (B) in water by different precipitating agents was combined with Fenton treatment to enhance the boron removal effectiveness. This approach achieved residual boron concentration of less than 0.5 mg/L, hard to achieve through conventional precipitation methods.Batch tests were performed at different dosage of Fenton reagents, and selected Fe2+/H2O2 weight ratios were evaluated with or without adding precipitating agents. The effect of pH on the process was also investigated, to assess the optimal conditions to maximize boron removal. At the end of the process, barium hydroxide was used to remove effectively excess sulfate ions.The sludge produced was characterized by XRD, SEM and FTIR analysis, and the mechanism of boron removal was investigated.An oxoprecipitation mechanism was induced by the Fenton process: boron-based species were converted into borate ion, thus predisposing them to a coordination-type adsorption on the surface of iron and calcium hydroxide, assisted by aluminum sulfate at pH 12.5.The process was then successfully tested on real boron −contaminated wastewater, thus confirming the effectiveness of the process while simultaneously decreasing the organic content.

Electrowinning for Room-Temperature Ironmaking: Mapping the Electrochemical Aqueous Iron Interface.

A promising route toward room-temperature ironmaking is electrowinning, where iron ore dissolution is coupled with cation electrodeposition to grow pure iron. However, poor faradaic efficiencies against the hydrogen evolution reaction (HER) is a major bottleneck. To develop a mechanistic picture of this technology, we conduct a first-principles thermodynamic analysis of the Fe110 aqueous electrochemical interface. Constructing a surface Pourbaix diagram, we predict that the iron surface will always drive toward adsorbate coverage. We calculate theoretical overpotentials for terrace and step sites and predict that growth at the step sites are likely to dominate. Investigating the hydrogen surface phases, we model several hydrogen absorption mechanisms, all of which are predicted to be endothermic. Additionally, for HER we identify step sites as being more reactive than on the terrace and with competitive limiting potentials to iron plating. The results presented here further motivate electrolyte design toward HER suppression.

Atomistic Analysis of Sulphonamides as a Microbial Influenced Corrosion (MIC) Inhibitor.

Four sulfonamide-type microbial inhibitors were studied using density functional theory (DFT) to assess their effectiveness in controlling microbial corrosion. The experimental techniques (FTIR, SEM, EIS, EFM, and AFM) are beneficial for measuring properties such as chemical composition, bond formation, electrochemical behavior, and surface topography; however, DFT can be useful as a new method for understanding microbial corrosion. Sulfacetamide (SFC), sulfamerazine (SFM), sulfapyridine (SFP), and sulfathiazole (SFT) uniformly adsorb onto the iron surface and block the active site, reducing the corrosion rate. To study the effect on microbial activity, a 0.6 eV electric field was applied. The absolute increase in the interaction energy indicates that sulfonamides are effective microbial inhibitors. Electronic SFC, SFM, SFP, and SFT descriptors agree with the experimental inhibition efficiency. The shift of the density of state (DOS) toward a low energy level for sulfonamides indicates the stabilization of these molecules at the Fe (100) surface. The population analysis combined with atomic and molecular parameters further explains the anticorrosive mechanism of sulphonamides.