Adsorption Behavior Research Articles

Removal of reactive black 5 in water using adsorption and electrochemical oxidation technology: kinetics, isotherms and mechanisms

AbstractIn this work, a novel graphite intercalation compound (GIC) particle electrode was used to investigate the adsorption of Reactive Black 5 (RB5) and the electrochemical regeneration in a three-dimensional (3D) electrochemical reactor to recover its adsorptive capacity. Various adsorption kinetics and isotherm models were used to characterise the adsorption behaviour of GIC. Several adsorption kinetics were modelled using linearised and non-linearised rate laws to evaluate the viability of the sorption process. Studies on the selective removal of RB5 dyes from binary mixture in solution were evaluated. RSM optimisation studies were integrated with ANOVA analysis to provide insight into the significance of selectivity reversal from the salting effect of textile dye solution on GIC adsorbent. A unique range of adsorption kinetics and isotherms were used to evaluate the adsorption process. Non-linear models best simulated the kinetic data in the order: Elovich > Bangham > Pseudo-second-order > Pseudo-first-order. The Redlich–Peterson isotherm was calculated to have a dye loading capacity of 0.7316 mg/g by non-linear regression analysis. An error function analysis with ERRSQ/SSE of 0.1390 confirmed the accuracy of dye loading capacity predicted by Redlich–Peterson isotherm using non-linear regression analysis. The results showed that Redlich–Peterson and SIPS isotherm models yielded better fitness to experimental data than the Langmuir type. The best dye removal efficiency achieved was ~ 93% using a current density of 45.14 mA/cm2, whereas the highest TOC removal efficiency achieved was 67%.

First-principles study of hydrogen sulfide decomposition on Sc-Ti3C2O2 single-atom catalyst.

Hydrogen sulfide gas poses significant risks to both human health and the environment, with the potential to induce respiratory and neurological effects, and a heightened fatality risk at elevated concentrations. This article investigates the catalytic decomposition of H2S on a Sc-Ti3C2O2 single-atom catalyst(SAC) using the density functional theory-based first-principles calculation approach. Initially, the adsorption behavior of H2S on Ti3C2O2-MXene was examined, revealing weak physical adsorption between them. Subsequently, the transition metal atom Sc was introduced to the Ti3C2O2 surface, and its stability was studied, demonstrating high stability. Further exploration of H2S adsorption on Sc-Ti3C2O2 revealed direct dissociation of H2S gas molecules into HS* and H*, with HS* binding to Sc and H* binding to O on the Ti3C2O2 surface, resulting in OH groups. Using the transition state search method, the dissociation of H2S molecules on the SAC's surface was investigated, revealing a potential barrier of 2.45eV for HS* dissociation. This indicates that the H2S molecule can be dissociated into H2 and S with the action of the Sc-Ti3C2O2 SAC. Moreover, the S atom left on the catalyst surface can aggregate to produce elemental S8, desorbing on the catalyst surface, completing the catalytic cycle. Consequently, the Sc-Ti3C2O2 SAC is poised to be an efficient catalyst for the catalytic decomposition of H2S. The Dmol3 module in Materials Studio software based on density functional theory is used in this study. The generalized gradient approximation method GGA-PBE is used for the exchange-correlation function. The complete LST/QST and the NEB methods in the Dmol3 module were used to study the minimum energy path of the dissociation of hydrogen sulfide molecules on the catalyst surface.

Structural Characterisation of Zeolites Derived from Lithium Extraction: Insights into Channel- and Cage-Type Frameworks

This study investigates the structural and adsorption characteristics of channel- and cage-type zeolites obtained through lithium extraction. Through XRD, FT-IR spectroscopy, and adsorption isotherm analyses, distinct adsorption behaviours of CH4 and CO2 were observed in both zeolite types. Cage-type zeolites exhibited higher adsorption capacities attributed to their structural advantages, highlighting the importance of structural framework selection in determining adsorbent efficacy. The presence of structural defects and an amorphous phase influenced adsorption behaviours, while thermodynamic data underscored the role of adsorbate properties. Kinetics studies revealed the influence of the structural framework on CH4 adsorption and CO2 adsorption kinetics. Analysis of adsorbate–adsorbent interactions demonstrated robust interactions, particularly with LPM16-Y. These findings offer insights into the potential applications of zeolites in gas adsorption processes, emphasising the importance of structural properties and adsorbate characteristics in determining adsorption performance.

Constructing Ionic Interfaces for Stable Electrochemical CO2 Reduction.

The electrochemical CO2 reduction reaction (CO2RR) has emerged as a promising approach for sustainable carbon cycling and valuable chemical production. Various methods and strategies have been explored to boost CO2RR performance. One of the most promising strategies includes the construction of stable ionic interfaces on metallic or molecular catalysts using organic or inorganic cations, which has demonstrated a significant improvement in catalytic performance. The stable ionic interface is instrumental in adjusting adsorption behavior, influencing reactive intermediates, facilitating mass transportation, and suppressing the hydrogen evolution reaction, particularly under acidic conditions. In this Perspective, we provide an overview of the recent advancements in building ionic interfaces in the electrocatalytic process and discuss the application of this strategy to improve the CO2RR performance of metallic and molecular catalysts. We aim to convey the future trends and opportunities in creating ionic interfaces to further enhance carbon utilization efficiency and the productivity of CO2RR products. The emphasis of this Perspective lies in the pivotal role of ionic interfaces in catalysis, providing a valuable reference for future research in this critical field.

Fine particulate matter as a key factor promoting the spread of antibiotics in river network

The extensive utilization of antibiotics has resulted in their frequent detection, contributing to an increased abundance of antibiotic resistance genes in rivers and posing a significant threat to environmental health. Particulate matter plays a crucial role as the primary carrier of various pollutants in river ecosystem. Its physicochemical properties and processes of sedimentation and re-suspension can influence the migration and transformation of antibiotics, yet the mechanisms of this impact remain unclear. In this study, we investigated the distribution characteristics at the micro-scale of particles in the upstream plain river network of the Taihu basin and the adsorption behaviors of antibiotics in particulate matter. The results revealed that particles were predominantly in the size range of 30 to 150 μm in the river network and highest total antibiotic concentrations in 0 to 10 μm particle size fractions. Adsorption experiments also confirmed that the smaller the suspended particle size, the stronger the adsorption capacity for antibiotics. Spatially, both the average particle size and total antibiotic concentrations were lower downstream than upstream. The distribution mechanism of antibiotic in river network sediments was significantly influenced by frequent resuspension and settling of fine particles with a stronger capacity to adsorb antibiotics under hydrodynamic conditions. This ultimately facilitated the release of antibiotics from sediment into the water, resulting in lower antibiotic concentrations in downstream sediments relative to upstream These findings suggest that fine particles serve as the primary carriers of antibiotics, and their sorting and transport processes can significantly influence the distribution of antibiotics in water-sediment systems. This study enhances our understanding of the migration mechanisms of antibiotics in river networks and will prove beneficial for the development of management strategies aimed at controlling antibiotic dissemination.

A theoretical study on the solvent effects on adsorption behavior of naproxen with PLGA nanoparticles

The objective of this research is to study the influence of naproxen (NPX) adsorption on structural, electronic, and optical features of poly (lactic-co-glycolic acid) (PLGA) in the dichloromethane (CH2Cl2), chloroform (CHCl3), and water (H2O) phases through density functional dispersion correction (DFT-D) calculations. The analyses conducted in the chloroform phase, considering binding energy and chemical reactivity parameters, indicate that NPX forms stronger hydrogen bonds with PLGA in state B (−0.60 eV) compared to states A (−0.37 eV) and C (−0.47 eV), primarily through its carboxyl (–COOH) group by using B3LYP-D/6–311 + G** level of theory. The formation of hydrogen bonds between naproxen and PLGA in the chloroform phase is most stable compared to the dichloromethane and water phases. According to time-dependent density functional theory (TDDFT) calculations, the B3LYP method predicts the maximum optical absorption in the UV region for complex B, with an optical energy of 5.41 eV and an oscillator strength of 0.781, resulting in a maximum absorption peak at 229 nm. Based on the infrared (IR) spectra analysis, we find alterations in pristine PLGA and NPX due to their interaction. The interaction between NPX and PLGA results in more negative Gibbs free energy (ΔG) values, which in turn lead to an elevation in dipole moment, enhanced solubility, and a decrease in the energy gap (Eg). As a result of NPX adsorption, the decreased energy gaps enhance the electronic and optical sensitivity of PLGA to the NPX molecule.

Efficient Removal of Nickel from Wastewater Using Copper Sulfate-Ammonia Complex Modified Activated Carbon: Adsorption Performance and Mechanism.

The necessity to eliminate nickel (Ni) from wastewater stems from its environmental and health hazards. To enhance the Ni adsorption capacity, this research applied a copper sulfate-ammonia complex (tetraamminecopper (II) sulfate monohydrate, [Cu(NH3)4]SO4·H2O) as a modifying agent for a Phragmites australis-based activated carbon preparation. The physiochemical properties of powdered activated carbon (PAC) and a modified form ([Cu(NH3)4]-PAC) were examined by measuring their surface areas, analyzing their elemental composition, and using Boehm's titration method. Batch experiments were conducted to investigate the impact of various factors, such as Ni(II) concentration, contact time, pH, and ionic strength, on its substance adsorption capabilities. Additionally, the adsorption mechanisms of Ni(II) onto activated carbon were elucidated via Fourier-transform infrared (FTIR) spectroscopy and X-ray photoelectron spectroscopy (XPS). The findings indicated that modified activated carbon ([Cu(NH3)4]-PAC) exhibited a lower surface area and total volume than the original activated carbon (PAC). The modification of PAC enhanced its surface's relative oxygen and nitrogen content, indicating the incorporation of functional groups containing these elements. Furthermore, the modified activated carbon, [Cu(NH3)4]-PAC, exhibited superior adsorption capacity relative to unmodified PAC. Both adsorbents' adsorption behaviors conformed to the Langmuir model and the pseudo-second-order kinetics model. The Ni(II) removal efficiency of PAC and [Cu(NH3)4]-PAC diminished progressively with rising ionic strength. Modified activated carbon [Cu(NH3)4]-PAC demonstrated notable pH buffering and adaptability. The adsorption mechanism for Ni(II) on activated carbon involves surface complexation, cation exchange, and electrostatic interaction. This research presents a cost-efficient preparation technique for preparing activated carbon with enhanced Ni(II) removal capabilities from wastewater and elucidates its underlying adsorption mechanisms.

Changeable Active Sites by Pr Doping CuSA-TiO2 Photocatalyst for Excellent Hydrogen Production.

Photocatalytic water splitting for clean hydrogen production has been a very attractive research field for decades. However, the insightful understanding of the actual active sites and their impact on catalytic performance is still ambiguous. Herein, a Pr-doped TiO2-supported Cu single atom (SA) photocatalyst is successfully synthesized (noted as Cu/Pr-TiO2). It is found that Pr dopants passivate the formation of oxygen vacancies, promoting the density of photogenerated electrons on the CuSAs, and optimizing the electronic structure and H* adsorption behavior on the CuSA active sites. The photocatalytic hydrogen evolution rate of the obtained Cu/Pr-TiO2 catalyst reaches 32.88mmolg-1h-1, 2.3 times higher than the Cu/TiO2. Innovatively, the excellent catalytic activity and performance is attributed to the active sites change from O atoms to CuSAs after Pr doping is found. This work provides new insight for understanding the accurate roles of single atoms in photocatalytic water splitting.

Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors

In order to develop novel unexplored potential corrosion inhibitors, covalently modified single-walled carbon nanotubes (SWCNT) via benzoic (–PhCOOH) and aniline (–PhNH2) groups are being investigated as corrosion inhibitors for the first time. Utilizing a comprehensive approach, this study employed density functional theory (DFT), Monte Carlo (MC), and molecular dynamics simulations (MD) to assess the adsorption behavior of modified nanotubes as corrosion inhibitors on the Cu(111) surface within a simulated aqueous HCl corrosion medium. The results provided molecular information on the adsorption capability, geometry adsorption centers, and adsorption energies (Eads) of carbon nanotubes on the surface of Cu(111). The adsorption energy values unveiled robust interactions between SWCNT–PhCOOH and SWCNT–PhNH2 inhibitors and the Cu(111) surface, suggesting a highly effective corrosion protection mechanism. The calculated Eads values exhibited notable ranges, spanning from –260.82 to –308.18 kcal/mol for SWCNT–PhCOOH and –220.92 to –261.01 kcal/mol for SWCNT–PhNH2 with the maximum probability values, representing the most favorable adsorption scenarios, determined to be –292.96 and –229.39 kcal/mol, respectively. A key insight from Monte Carlo simulations underscored the inherent spontaneity of the adsorption process, corroborated by the consistently negative Eads values. These findings collectively underscore the substantial affinity of the inhibitors to the copper surface, contributing to a deeper comprehension of their corrosion inhibition capabilities.

A novel zirconium glyphosine carbon nanotube composite for fast and ultraeffective In(Ⅲ) capture

Extraction of In(Ⅲ) from the tail liquid of zinc ore which possesses the large amounts of Zn(Ⅱ) and the characteristics of highly acidity, remains a critical challenge. Adsorption method can be considered as an effective and green strategy to recovery In(Ⅲ). However, the adsorption capacity of mostly reported adsorbents is unsatisfactory toward In(Ⅲ) in the acidic environment. In this work, an effective In(Ⅲ) trap is developed by using a mild, simple strategy that introduces zirconium glyphosine coordination networks in situ loaded on carbon nanotube. Benefiting from the characteristics of abundant carboxyl and phosphate groups, excellent hydrophilicity and thermal stability, the resultant zirconium glyphosine carbon nanotube composite (xZrGP-CNT) exhibits remarkable adsorption capacity (193.72 mg g-1) toward In(Ⅲ) under pH 2.5 exceeded most of the reported adsorbents, and its adsorption behavior is consistent with pseudo-second order kinetic and Langmuir isotherm models. In addition, the obtained 2ZrGP-CNT shows prominent kinetics that reaches equilibrium only within 2 h, superior selectivity and excellent regeneration performance for In(Ⅲ) capture, which indicates the highly encouraging potential for the recovery of In(Ⅲ) in practical ore fluids. Our work poses a new way to recovery of In(Ⅲ) under acidic environments with superior adsorption performance and broadens the potential of organocphosphonates for recovering In(Ⅲ).

Advancing carbon dioxide capture: Unravelling structure-property-performance dynamics in graphene related two-dimensional materials

Efficient design of adsorbents for carbon dioxide (CO2) capture is imperative in addressing the challenges caused by climate change. In this study, a comprehensive exploration of solid adsorbents derived from graphene-related two-dimensional materials (GR2Ms) with tunable surface chemistry and structures was undertaken to unravel the intricate structural-property-activity relationships essential for optimizing their CO2 adsorption. Nine key GR2Ms and carbon materials, including two types of (few-layer graphene (FLG), graphene oxide (GO) reduced graphene oxide (rGO) materials), expanded graphite (Exp Gft), rGO-Exp Gft and graphite (Gft), were methodically characterized alongside benchmarked materials such as activated carbon (AC) and molecular sieves (MS). Characterization parameters, i.e. morphology, particle size, interlayer distance, crystallite size, defect density, specific surface area (SSA), total pore volume, micropore volume and pore size, are correlated with CO2 adsorption capacity. Results revealed that the dominant properties influencing CO2 adsorption in GR2Ms are hierarchical porous morphology, defect density (up to 2.38 × 1011 cm−2), SSA (up to ∼271 m2/g), total pore volume (up to 0.86 cm3/g), and micropore volume (up to 0.03 cm3/g), all of which have established positive linear relationships. Conversely, crystallite size (0.38–48 nm) exhibited an inverse (non-linear) relationship with CO2 adsorption capacity under ambient conditions (25 °C and 1 atm). Particle size (8–52 μm), interlayer distance (0.33–0.89 nm) and pore size (4.2–13.3 nm) of GR2Ms showed negligible impact on CO2 adsorption capacity. Remarkably, porous rGO emerged as the top-performing CO2 adsorbent with an enhanced adsorption capacity (5.38 mmol/g) , in comparison with activated carbon (AC, 1.79 mmol/g) and molecular sieve (MS, 1.48 mmol/g). This study establishes a comprehensive structure-property-performance relationship, highlighting the significance of a three-dimensional (3D) hierarchical, open and interconnected pore structure within the graphene network, along with the largest pore volume and minimum crystallite size of rGO. These findings underscore the critical role of structural and porosity attributes of GR2Ms in CO2 adsorption, providing fundamental insights into the interplay between the structure and properties on their CO2 adsorption behavior. This study emphasizes the key pillars for effective adsorbent design and underlines the necessity of optimised control over the structural characteristics and porosity of GR2Ms to enhance their CO2 adsorption capabilities, contributing towards the ambitious net-zero target by 2050.

Enhancement mechanism of polysorbate surfactant at solid/liquid and gas/liquid interfaces in magnesite tailings flotation desilication via MD and DFT calculations

To achieve the efficient flotation desilication of magnesite tailings (MT), this research systematically investigated the selective adsorption behavior of dodecylamine (DDA) and its compound collectors formed by mixing with Polysorbate surfactants and DDA. The investigation integrated experimental and simulation approaches. The results of the flotation experiment showed that the compound collector improved the MgO grade of the concentrate by 0.20% compared to DDA alone. Additionally, the SiO2 content was reduced by 1.04%, and the concentrate achieved a MgO grade of 41.95%. Molecular simulations provided new insights into the enhanced flotation mechanism with compound collectors, focusing on the size effect of collectors at the solid/liquid interface and bubble modification of collectors at the gas/liquid interface. The analysis indicates that small-size compound collectors can optimally utilise the collecting performance of individual DDA molecules, thereby effectively reducing reagent consumption per unit. Correlation tests indicate a notable enhancement in the hydrophobicity of the quartz surface subsequent to the application of the compound collector, suggesting that the compound collector exhibits a more solidophilic characteristic than DDA. The collectors of the compound facilitate the movement of water molecules on the bubble surface. This leads to a significant increase in the hydrophobicity of the bubble surface, which in turn increases the likelihood of bubble-particle contact collision and adhesion. Compared to DDA, the low dosage of compound collector has the potential to reduce costs and lay the foundation for industrial-grade MT flotation purification.

Adsorption behavior and solidification mechanism of Pb(II) on synthetic C-A-S-H gels with different Ca/Si and Al/Si ratios in high alkaline conditions

Calcium silicate aluminate hydrate (C-A-S-H) is the main hydration product and its porous adsorption property can effectively inhibit Pb(II) leaching from alkaline pore solution of alkali-activated municipal solid waste incineration (MSWI) fly ash compacts. The study examines how different ratios of Ca/Si and Al/Si in C-(A)-S-H affect Pb(II) adsorption behavior and mechanism in high alkaline conditions. The results showed that Al-doped C-A-S-H gels have increased specific surface area and cumulative pore volume, and slightly decreased average pore size. Pb(OH)3- adsorption by C-A-S-H was mainly chemisorption with spontaneity. Temperature, pH value, Al/Si and Ca/Si ratios of C-A-S-H affected Pb(II) adsorption. Equilibrium adsorption capacity (Qe) initially increased then decreased with higher Al/Si for C-A-S-H with Ca/Si 0.60 but decreased with higher Al/Si for Ca/Si 1.20. Active Si-OH (Q1 or Q2b) and Al-OH (Q2(1Al)) in aluminosilicate tetrahedra chains dehydrate and condense with Pb(OH)3- to form Si-O-Pb or Al-O-Pb bonds. Higher interlayer water content in low Ca/Si and Al/Si C-A-S-H facilitated ion exchange during Pb(II) adsorption. After adsorption, aluminosilicate tetrahedra chain length increased while interlayer water content decreased. Ca(II) and Pb(II) in C-A-S-H underwent partial ion exchange during the adsorption process. Simulation results indicate Pb(OH)3- was more likely to polycondensate with silica tetrahedral bridging oxygen in Si2AlO2(OH)8 to form Si-O-Pb than Al-O-Pb bonds. These findings provide theoretical support for designing dosages of alkali activators and doped aluminosilicate minerals to improve the solidification efficiency of Pb(II) in alkali-activated MSWI fly ash compacts.

The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations

Corrosion poses a significant challenge for metals and alloys, carrying considerable economic and safety consequences. Various manufacturing processes, including surface preparation techniques, further exacerbate it. While corrosion inhibitors are employed to safeguard these materials from corrosion, they can also induce oxidative damage. This study aims to determine the corrosion inhibition efficiency of the specified materials. Density Functional Theory (DFT) and molecular dynamics simulations (MDS) were used to investigate the electronic characteristics of diverse compounds. The study included key parameters including highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (Eg) between ELUMO and EHOMO, dipole moment, global hardness, softness (σ), ionization energy (I), electron affinity (A), electronegativity (χ), back-donation energy Eb-d, global electrophilicity (ω), electron transfer, global nucleophilicity (ε), and total energy (sum of electronic and zero-point energies). The calculations were executed utilizing the DFT method, employing a 6-311G++(d,p) basis set at the B3LYP level. Our research aimed to rank materials based on their effectiveness in inhibiting corrosion by considering EHOMO, ELUMO, and Eg. The order of effectiveness was found to be as follows: S4 > S3 > S1 > Mad1 > Mad3 > Mad4 > P-azo > Bad4. Additionally, our Investigation delved into alterations in electron affinity (A) and ionization potential (I) within different solvent phases, highlighting their importance in determining the chemical reactivity and stability of the studied compounds. The reactive sites were selected using Fukui indices, and the molecular electrostatic potential (MESP) surface was characterized—a Monte Carlo simulation to further understand these chemicals' adsorption behavior on Fe (110) surfaces. Our findings revealed that these compounds exhibit corrosion inhibition potential due to their high EHOMO, A, σ, ΔN, ΔE-back-donation, and low Eg, ELUMO, I, and η. Moreover, our MESP surface analysis demonstrated their ability to donate electrons to the metal's d-orbitals and receive electrons through back-donation. The compounds investigated in this study exhibit the potential to be employed as corrosion inhibitors in various industrial sectors. As a result, through the use and determination of quantum computational chemistry parameters, the level of corrosion resistance was as follows S3 > S1 > Bad4 > Mad4 > Mad3 > S4 > Mad1 > P-azo.

Spent coffee grounds-derived carbon material as an effective adsorbent for removing multiple contaminants from wastewater: A comprehensive kinetic, isotherm, and thermodynamic study

Environmental contamination from various industrial sources poses a significant global concern, demanding effective remediation strategies. This study investigates the efficacy of spent coffee grounds-derived carbon material in removing various contaminants, including organophosphate pesticides, pharmaceutical residues, and cationic dyes from aqueous solutions. Adsorption experiments were conducted at different temperatures (25 °C, 30 °C, and 35 °C), and the adsorption behavior was analyzed using various kinetic (pseudo-first-order, pseudo-second-order, Elovich, intraparticle diffusion) and isotherm models (Freundlich, Langmuir, Temkin, Dubinin-Radushkevich). Our findings reveal a complex adsorption process involving both monolayer and multilayer adsorption on the heterogeneous surface of the material. Temperature significantly influenced adsorption behavior, affecting maximum capacities and interactions. Using a material concentration of 0.5 mg mL−1 increases adsorption capacities for both pesticides, reaching 92.0 mg g−1 for malathion and 259 mg g−1 for chlorpyrifos adsorption. At a material concentration of 0.1 mg mL−1, the carbon material exhibited high adsorption capacities for methylene blue, rhodamine B, amoxicillin, and ceftriaxone, reaching values of 2085 mg g−1, 8250 mg g−1, 82 mg g−1, and 181 mg g−1, respectively. The adsorbent was successfully regenerated using 25 % ethanol solution and reused for at least 10 cycles without significantly impacting the adsorption capacity. These results underscore the potential of spent coffee grounds-derived carbon material as an efficient adsorbent for diverse contaminants, highlighting its promising role in environmental remediation efforts.

Influence of Hf Doping on the Oxygen Behaviors on ZrCo(110) Surface Using First-Principles Calculation

ZrCo alloy is easily poisoned by impurity gases such as O2, CO, and CO2, resulting in a deterioration in hydrogen storage performance. In this study, we conducted a comprehensive investigation into the adsorption and dissociation characteristics of oxygen on the ZrCo(110) surface using first-principles calculations. Previous studies indicated that the anti-disproportionation properties of ZrCo alloy can be significantly improved by Hf substitution, but the effect of Hf doping on the anti-poisoning properties has not been reported. We also examined the effect of Hf doping on the adsorption, dissociation, and diffusion characteristics of oxygen. It is found that on the ZrCo(110) surface, O2 molecules are easily dissociated and then stably adsorbed at the hollow site. Oxygen atoms will fill the surface preferentially and then diffuse inward. The doping of Hf has an insignificant impact on the adsorption or dissociation behavior of oxygen in comparison to the pure ZrCo surface. However, a notable observation is that the doping of Hf resulted in a reduction in the diffusion barrier for oxygen from the surface to the subsurface by 0.61 eV. Consequently, our study suggests that doping Hf is not an advisable strategy for improving the ZrCo(110) surface’s resistance to O2 poisoning because of improved oxygen permeability.

Solid foam composite derived from cement and jujube core activated carbon: a sustainable adsorbent for textile wastewater treatment

The textile industry is responsible for a significant amount of environmental damage caused by the use of dyes, which puts the health of humans and the ecosystems in the surrounding area in dire danger. The conventional approaches to wastewater treatment can be rather expensive and demand a significant amount of energy. Regrettably, these techniques are not very efficient when it comes to dealing with the substantial quantities of coloured wastewater that are generated by the textile sector. The utilisation of cement-activated carbon solid foam composite technology is a viable option that offers significant advantages in terms of both efficiency and environmental impact. These solid foam adsorbents are produced by the utilisation of a manufacturing process that is environmentally friendly and ingredients that are sourced locally, such as jujube cores. Even at low initial dye concentrations, they had clearance rates of over 98%, which is an impressively high percentage from their dye retention capabilities. In order to demonstrate the composite's potential for use in wastewater treatment applications, characterization techniques such as scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), and EDX are utilised. After conducting in-depth research, it has been established that the mass of the adsorbent and the length of time that it is in contact with the substance have a significant impact on the removal efficiency. The most favourable conditions have been seen to occur within a time range of ninety minutes, according to those observations. Methylene blue can be effectively removed with the help of the solid foam Composite, which is a sorbent that is not only readily available but also practical, cost-effective, and readily available. According to the findings of equilibrium research, the Temkin isotherm model is the one that is most suitable for understanding the behaviour of adsorption. As an additional point of interest, desorption experiments have shown that there are strong bindings between the dye and the composite, which indicates that there is minimal reversibility.

Artificial neural network-based modeling of Malachite green adsorption onto baru fruit endocarp: insights into equilibrium, kinetic, and thermodynamic behavior

In this study, artificial neural network (ANN) tools were employed to forecast the adsorption capacity of Malachite green (MG) by baru fruit endocarp waste (B@FE) under diverse conditions, including pH, adsorbent dosage, initial dye concentration, contact time, and temperature. Enhanced adsorption efficiency was notably observed under alkaline pH conditions (pH 10). Kinetic analysis indicated that the adsorption process closely followed a pseudo-second-order model, while equilibrium studies revealed the Langmuir isotherm as the most suitable model, estimating a maximum adsorption capacity of 57.85 mg g−1. Furthermore, the chemical adsorption of MG by B@FE was confirmed using the Dubinin–Radushkevich isotherm. Thermodynamic analysis suggested that the adsorption is spontaneous and endothermic. Various ANN architectures were explored, employing different activation functions such as identity, logistic, tanh, and exponential. Based on evaluation metrics like the coefficient of determination (R 2) and root mean square error (RMSE), the optimal network configuration was identified as a 5–11-1 architecture, consisting of five input neurons, eleven hidden neurons, and one output neuron. Notably, the logistic activation function was applied in both the hidden and output layers for this configuration. This study highlights the efficacy of B@FE as an efficient adsorbent for MG removal from aqueous solutions and demonstrates the potential of ANN models in predicting adsorption behavior across varying environmental conditions, emphasizing their utility in this field.

Iridium Cluster Anchored onto Cubic Molybdenum Carbide with Strong Electronic Interactions for Robust Hydrogen Oxidation Reaction in Alkaline Medium

AbstractConstructing atomic‐scale dispersed noble metal electrocatalysts holds enormous potential toward alkaline hydrogen oxidation reactions (HOR) owing to the high intrinsic activity and atom utilization. Here, this work shows that Ir clusters anchored on different types of molybdenum carbides (Ir/α‐MoC1‐x, Ir/β‐Mo2C) with tunable electronic interactions display distinct performance in alkaline HOR. Notably, the mass activity of Ir/α‐MoC1‐x with stronger electronic interaction is roughly twice that of Ir/β‐Mo2C. Moreover, the Ir/α‐MoC1‐x has reached an impressive mass‐normalized exchange current density (j0, mass) of 320 mA mg−1metal, making the HOR properties are comparable to those recently reported excellent alkaline HOR Ir‐based electrocatalysts. Both experimental and theoretical calculations have confirmed that the strong metal‐substrate interaction of Ir/α‐MoC1‐x via interfacial Ir‐Mo bonding, leading to a significantly modulated electronic structure and optimized binding energy of H* and OH*, thereby promoting the reaction kinetics of alkaline HOR. This work highlights strong metal‐support interactions can be an effective scheme for regulating the local electronic configuration and adsorption behavior of the catalyst along with an improved intrinsic catalytic activity.

Non-precious Electrocatalysts for the Hydrogen Evolution Reaction

The development of non-precious metal-based catalysts for the hydrogen evolution reaction (HER) is a promising research area with the potential to advance water electrolysis and enable the widespread use of hydrogen as a clean energy source. While noble metals like Pt and Pd exhibit excellent HER activity, their limited availability and high cost present significant challenges. Non-precious transition metals such as Fe, Co, and Ni have emerged as alternative catalyst materials due to their natural abundance. However, these metals often encounter obstacles related to their hydrogen adsorption behavior. This commentary highlights the various strategies employed to optimize the electronic structures of non-precious metal-based catalysts to enhance the HER performance. The outlook of non-precious metal-based catalysts is bright, with ongoing and future research activities mainly focusing on improving their properties, integrating these catalysts into commercial water electrolysis systems, and improving the scalability for large-scale hydrogen production. The development of high-performance non-precious metal-based catalysts for HER is crucial to future sustainable and efficient hydrogen production in the transition from fossil fuels to clean energy.