Search Results (345)

Efficient coalbed methane (CBM) recovery combined with carbon dioxide (CO₂) sequestration is a promising strategy for sustainable energy production and greenhouse gas mitigation. However, the molecular mechanisms controlling pressure-dependent CH₄ displacement by CO₂ in coal nanopores remain insufficiently understood. In this study, molecular dynamics simulations were conducted to investigate CO₂-driven CH₄ recovery in a slit-pore coal model under driving pressures of 15, 20, and 25 Mpa. The simulations quantitatively captured the competitive adsorption, diffusion, and migration behaviors of CH₄, CO₂, and water, providing insights into how pressure influences enhanced coalbed methane (ECBM) recovery at the nanoscale. The results show that as the pressure increases from 15 to 25 Mpa, the mean residence time of CH₄ on the coal surface decreases from 0.0104 ns to 0.0087 ns (a 16% reduction), reflecting accelerated molecular mobility. The CH₄–CO₂ radial distribution function peak height rises from 2.20 to 3.67, indicating strengthened competitive adsorption and interaction between the two gases. Correspondingly, the number of CO₂ molecules entering the CH₄ region grows from 214 to 268, demonstrating higher invasion efficiency at elevated pressures. These quantitative findings illustrate a clear shift from capillary-controlled desorption at low pressure to pressure-driven convection at higher pressures. The results provide molecular-level evidence for optimizing CO₂ injection pressure to improve CBM recovery efficiency and CO₂ storage capacity. Full article

Nanostructured oxide coatings play a critical role in determining molecular adsorption and desorption behavior on solid surfaces. In this study, we propose a rapid and simple method to estimate the apparent vapor pressure of fragrance compounds using a quartz crystal microbalance (QCM) sensor modified with a nanostructured silica surface. Here, the term “apparent vapor pressure” refers to the vapor pressure values predicted from the QCM response characteristics, which correlate quantitatively with reference data obtained from conventional thermodynamic calculations. The QCM responses of various fragrances were analyzed in relation to the adsorption–desorption dynamics occurring at the nanostructured interface. We found a quantitative relationship between the sensor responses and the reference vapor pressure values, with a mean absolute percentage error (MAPE) ranging from 19.3% to 220% depending on the compound. This correlation enables rapid evaluation of vapor pressure-related behavior without relying on conventional vapor pressure measurement methods. The results suggest that the surface nanostructure influences the adsorption–desorption balance governed by vapor pressure. This approach provides a practical and efficient means of evaluating the apparent vapor pressure of volatile compounds on nanostructured materials, offering insights into interfacial phenomena relevant to materials science and applied nanosciences. Full article

Mitigating climate change through the reduction of atmospheric CO₂ emissions remains a critical global priority. Solid adsorbents, particularly shales, have become promising options for CO₂ storage due to their favorable structural and chemical properties. In this study, a solid sorbent was developed by pyrolyzing shale at 800 °C under a nitrogen (N₂) atmospheric condition, yielding spent shale. The key physicochemical properties influencing CO₂ sorption were characterized using X-ray diffraction (XRD), Field Emission Scanning Electron Microscopy (FESEM), Brunauer–Emmett–Teller (BET) surface area analysis, and Temperature-Programmed Desorption (TPD). Mineralogical analysis revealed the presence of quartz, feldspars, clays, and carbonate minerals. The spent shale exhibited surface areas of 30–34 m²/g and pore diameters ranging from 3 to 10 nm. TPD results confirmed the presence of active adsorption sites, with a maximum CO₂ sorption capacity of about 1.62 mmol/g—surpassing several commercial sorbents. Adsorption behavior was best described by the Sips and Toth isotherm models (R² > 0.99), indicating multilayer and heterogeneous adsorption processes. Kinetic modeling using both pseudo-first-order and pseudo-second-order equations revealed that CO₂ uptake was governed by both diffusion and chemisorption mechanisms. These findings positioned spent shale as a low-cost, efficient sorbent for CO₂ storage, promoting circular resource utilization and advancing sustainable carbon management strategies. This novel shale-derived material offers a competitive pathway for carbon capture, storage, and sequestration applications. Full article

This study investigates the adsorption behavior of natural sepiolite for the removal of cadmium (Cd²⁺), copper (Cu²⁺), and nickel (Ni²⁺) ions from aqueous solutions under batch conditions. The sepiolite was extensively characterized prior to adsorption experiments. Mineralogical analysis confirmed the presence of crystalline sepiolite, while DTG-TGA revealed thermal stability with distinct weight loss linked to surface and structural water. BET analysis indicated a high surface area of 194 m²/g and a mesoporous structure favorable for adsorption. Batch experiments evaluated the effects of contact time, pH, adsorbent dosage, and initial metal concentration. Adsorption was highly pH-dependent, with maximum removal near-neutral pH values. Higher adsorbent dosages reduced in a lower adsorption capacity per unit mass, primarily because the fixed amount of solute was distributed over a larger number of available sites, leading to unsaturation of the adsorbent surface and possible particle agglomeration. Isotherm modeling revealed that the Langmuir model provided the best fit, indicating monolayer adsorption with maximum adsorption capacities of 15.95 mg/g for Cd(II), 37.31 mg/g for Cu(II), and 17.83 mg/g for Ni(II). Langmuir constants indicated favorable interactions. Kinetics showed rapid adsorption within the first hour, reaching equilibrium at 240 min through surface adsorption and intraparticle diffusion. Cu(II) exhibited the fastest uptake, while Ni(II) adsorbed more slowly, suggesting differences in diffusion rates among the metal ions. Desorption using 0.1 N HCl achieved over 80% efficiency for all metals, confirming sepiolite reusability. Overall, raw sepiolite is an effective, low-cost adsorbent for removing potentially toxic elements from water. Full article

The competitive adsorption between phosphorus (V) and antimony (V) may influence the release of antimony from Sb-contaminated soils. The objectives of this study were to evaluate the effect of P(V) on the adsorption–desorption behavior and transport of Sb(V) in two typical soil types. Specifically, the simultaneous adsorption, competitive interactions, and miscible displacement dynamics of P(V) and Sb(V) in these soils were investigated. Results clearly indicated that the competitive effect of P(V) on Sb(V) adsorption is more pronounced in acidic red soil than in alkaline calcareous soil. The adsorption capacity of Sb(V) decreased with increasing solution pH, leading to greater mobility of Sb(V) in both soils. P(V) was preferentially adsorbed over Sb(V) in both soil types. Sb(V) adsorption isotherms fitting by Freundlich model yielded higher coefficients of determination (R²) compared to the Langmuir model, while the Langmuir model provided a good fit to the P(V) adsorption isotherms. The total released amounts of P(V) and Sb(V) accounted for 0% and 0.4%, respectively, in red soil and 2.7% and 48.6%, respectively, in calcareous soil, relative to their adsorption capacities. The red soil exhibited remarkably strong binding affinity, with only minimal amounts of P(V) and Sb(V) released after five consecutive desorption steps. Breakthrough curves (BTCs) revealed that the presence of P(V) can promote significant Sb(V) release from the soils, which persists over an extended duration. This study on the adsorption–desorption behavior of P(V) and Sb(V) in two typical soils enhances our understanding of their mobility, fate, and associated environmental risks. In conclusion, the assessment of environmental risks from antimony-contaminated soils should take into account the competitive adsorption–desorption interactions between Sb(V) and P(V). Full article

Alkali metal-modified M-ZSM-5 zeolites (M: Li⁺, Na⁺, K⁺) were synthesized by cationic exchange and characterized using ICP-MS, XRD, N₂ adsorption–desorption, Py-IR and NH₃-TPD techniques to evaluate their elemental composition, structure, textural and acidic properties. In addition, XPS and DFT calculations were employed to study the effects of metal ion doping on the electronic structure and catalytic behavior. The latter catalytic performance was assessed in the methanol-to-olefin (MTO) reaction. The results showed that alkali metal doping facilitated the enhancement of the zeolite structural stability, adjustment of acid density, and increase in the adsorption energy of light olefins onto the active sites. During the reaction, olefin products shifted from Brønsted acid sites to alkali metal sites, effectively minimizing hydrogen transfer reactions. This change in the active site nature promoted the olefin cycle, resulting in higher yields in propylene and butylenes, reduced coke deposition, and prolonged catalyst lifetime. Among all zeolites, Li-exchanged ZSM-5 exhibited the best and extending the catalyst lifetime by 5 h. Full article

Coating plays an important role in advancing sensing technology by significantly enhancing sensitivity, stability, and response time. The unique properties of nanostructures, including high surface-to-volume ratio and tunable porosity, make them suitable candidates for improving sensor performance. By optimizing nanostructure coatings, advancements in high-precision humidity sensing devices are achievable, enabling a wide range of industrial applications, especially in humidity-controlled industries. In this study, the effects of annealing time, annealing temperature, and the number of coating layers on the properties of additive-enhanced SnO₂ nanostructure were investigated. The experiment was carried out by subjecting the additive-enhanced SnO₂ nanostructure to different annealing times and annealing temperatures to analyze its impact on crystallinity, porosity, and moisture adsorption properties. Upon optimizing the annealing parameters, multilayer coatings were carried out to assess the effect of the total number of coating layers on hygroscopic behavior. A hygroscopicity test was carried out on each sample to evaluate its moisture adsorption and desorption capabilities. The results demonstrated that controlled annealing conditions significantly improve the nanostructure’s hygroscopic properties, and the optimized coating layers further enhanced the moisture retention, making the developed SnO₂ nanostructure a promising candidate for advanced sensing applications. Full article

This study investigates the hydrogen adsorption performance of activated carbon (AC) derived from rice husks and modified with magnesium and nickel salts. Adsorption isotherms were recorded at 25 °C and 50 °C up to 80 bar, simulating practical storage conditions. The unmodified AC exhibited the highest hydrogen uptake (0.62 wt% at 25 °C), attributed to its high surface area and dominant ultramicroporosity (<0.9 nm). Modifications with Mg and Ni reduced adsorption capacity, likely due to partial pore blockage and decreased surface functionality, as confirmed by FTIR, Raman, and XRD analyses. Despite this, all samples demonstrated stable cyclic adsorption–desorption behavior and consistent isotherm profiles. Hysteresis observed in the modified samples suggests capillary condensation within mesopores. Thermodynamic analysis confirmed the exothermic nature of hydrogen adsorption. Among the modified materials, ACM10 (Mg-modified) exhibited the best performance (0.54 wt%), highlighting the importance of optimizing the metal content. The obtained results indicate that the micropore size distribution and accessible surface functionality critically govern the hydrogen storage capacity, suggesting that unmodified AC is a promising candidate for low-temperature hydrogen storage systems. Full article

Mesoporous silica materials with well-organized architectures were synthesized using a series of Pluronic PE-type triblock copolymers (PE6800, PE9200, PE9400, PE10500) as structure-directing agents under acidic conditions. The study aimed to elucidate the impact of synthesis parameters—copolymer type, presence of a swelling agent, 1,3,5-trimethylbenzene, aging temperature, and silica precursor—on the structural, textural, and functional properties of the resulting mesocellular foam materials. Characterization by Nitrogen Adsorption/Desorption, Transmission Electron Microscopy, X-ray Diffraction, and Small-angle X-ray Scattering revealed that structural ordering and pore morphology are significantly influenced by the EO/PO ratio of the copolymers and the use of the expander. Materials synthesized with PE9400 and PE10500 in the presence of a swelling agent exhibited highly uniform bottle-shaped mesopores with increased surface area and pore volume. Thermal behavior studied via Differential Scanning Calorimetry indicated a correlation between pore size and melting point depression of confined water, consistent with the Gibbs–Thomson effect. Adsorption capacity and kinetics for methylene blue varied significantly with pore structure, with materials possessing narrow mesopores showing superior dye uptake, and materials with larger mesopores and open-pore architecture exhibiting faster adsorption rates. This work demonstrates the tunability of mesoporous silica structure through precise control of synthesis conditions and highlights its potential in applications involving adsorption and phase phenomena in confined pore systems. Full article

In this work, the gas sensing properties and adsorption mechanisms of Ag- and Au-doped SnSe₂ monolayers toward NO, NO₂, SO₂, H₂S, and HCN were systematically investigated via first-principles calculations. The results demonstrate that NO₂ exhibits the strongest interaction and the highest charge transfer in both doped systems, indicating superior sensing selectivity. Biaxial strain (ranging from −8% to 6%) was further applied to modulate adsorption behavior. By evaluating changes in equilibrium height, adsorption energy, charge transfer, and recovery time across ten representative adsorption systems, it was found that both compressive and tensile strains enhance the interaction between gas molecules and doped SnSe₂ monolayers. Specifically, H₂S/Au–SnSe₂ and HCN/Au–SnSe₂ are highly sensitive to tensile strain, while NO/Au–SnSe₂, H₂S/Ag–SnSe₂, NO/Ag–SnSe₂, and NO₂/Ag–SnSe₂ respond more strongly to compressive strain. Systems such as NO₂/Au–SnSe₂, SO₂/Au–SnSe₂, and SO₂/Ag–SnSe₂ respond to both types of strain, whereas HCN/Ag–SnSe₂ shows relatively low sensitivity in charge transfer. Recovery time analysis indicates that NO₂ exhibits the slowest desorption kinetics and is most affected by strain modulation. Nevertheless, increasing the operating temperature or applying appropriate strain can significantly shorten recovery times. While other gas systems show smaller variations, strain engineering remains an effective strategy to tune desorption behavior and enhance overall sensor performance. These findings offer valuable insights into strain-tunable gas sensing behavior and provide theoretical guidance for the design of high-performance gas sensors based on two-dimensional SnSe₂ materials. Full article

Coalbed methane (CBM), mainly composed of methane (CH₄) and carbon dioxide (CO₂), has attracted increasing attention due to its dual significance as a clean energy resource and its role in greenhouse gas management. This research systematically examines the adsorption, desorption, diffusion, and bubble evolution dynamics of methane (CH₄) and carbon dioxide (CO₂) in graphene nanopores with diameters of 4 nm, 6 nm, and 8 nm by molecular dynamics simulations. Radial distribution function (RDF) analyses reveal strong solvation of both gases by water, with CO₂ exhibiting slightly stronger interactions. Adsorption and desorption dynamics indicate that CO₂ molecules display shorter residence times on the graphene surface (0.044–0.057 ns) compared with CH₄ (0.055–0.062 ns), reflecting faster surface exchange. Gas-phase molecular number analysis demonstrates that CH₄ accumulates more significantly in the vapor phase, while CO₂ is more prone to adsorption and re-dissolution. Mean square displacement (MSD) results confirm enhanced molecular mobility in larger pores, with CH₄ showing greater overall diffusivity. Structural evolution of the 8 nm system highlights asymmetric bubble dynamics, where large bubbles merge with the upper adsorption layer to form a thicker layer, while smaller bubbles contribute to a thinner layer near the lower surface. CH₄ and CO₂ follow similar pathways, though CO₂ diffuses farther post-desorption due to its weaker surface retention. These results provide fundamental insights into confinement-dependent gas behavior in graphene systems, offering guidance for gas separation and storage applications. Full article

The incomplete degradation of degradable plastics may pose potential ecological risks, as it can generate degradable microplastics (DMPs), especially when these DMPs coexist with heavy metals in soil. Taking petrochemical-based poly(butylene adipate-co-terephthalate) (PBAT) and bio-based polylactic acid (PLA) as representative DMPs, this study investigated how DMPs affect the adsorption–desorption behavior of Cu²⁺ in soil and the underlying mechanisms via batch equilibrium experiments and characterization analyses. The experiments revealed that ion exchange (accounting for 33.6–34.3%), oxygen-containing functional group complexation, and electrostatic interactions were the primary adsorption driving forces, with chemical adsorption playing the main role. Compared to the soil, the PBAT and PLA had smaller specific surface areas and pore volumes, fewer oxygen-containing functional groups, and especially lacked O-metal functional groups. They can dilute soil, clog its pores, and cover its active sites. 1% DMPs significantly reduced the soil’s equilibrium adsorption capacity (Q_e) (3.7–4.7%) and increased equilibrium desorption capacity (Q_De) (1.7–2.6%), thereby increasing the mobility and ecological risk of Cu²⁺. PBAT and PLA had no significant difference in effects on the adsorption, but their specific mechanisms were somewhat distinct. Faced with the prevalent, worsening coexistence of DMPs and heavy metals in soil, these findings contribute to the ecological risk assessment of DMPs. Full article

The behavior of S and Cs during the alternate adsorption of each adsorbate on the Ni(100) surface is studied at room and elevated temperatures by means of low-energy electron diffraction (LEED), Auger electron spectroscopy (AES), thermal desorption spectroscopy (TDS) and work function (WF) measurements. For Cs deposition on the S-covered Ni(100) surface, the presence of sulfur increases the binding energy and the maximum amount of adsorbed cesium, as happens with other alkalis too. The first Cs overlayer is disordered, while the second strongly interacts with S with a tendency toward a Cs_xS_y surface compound formation. This interaction causes the gradual demetallization of the Cs overlayer with the increasing S coverage in the underlayer. When the Cs_xS_y stoicheometry is complete, however, subsequent Cs deposition forms an independent rather metallic overlayer. When the sulfated covers the surface, S(0.5ML)/Ni(100) is preheated to 1100 K, the S-Ni bond strengthens and S-Cs interaction correspondingly weakens to a degree that the S underlayer retains a periodic structure on the Ni substrate. This behavior indicates that the preheated S/Ni(100) surface is passivated to a degree against Cs with reduced mobility of sulfur adatoms. Differently, when S is adsorbed on the Cs-covered Ni(100) surface at room temperature, sulfur adatoms diffuse underneath the Cs overlayer to interact with the nickel substrate and form the same structural phases as on a clean surface. During that process, the sticking coefficient of sulfur remains constant regardless of the amount of pre-deposited cesium. The presence of Cs, however, increases the amount of S that can be deposited on the Ni substrate, probably in favor of the Cs_xS_y compound formation, which demetallizes the surface independent of the sequence of adsorption. Full article

Unconventional natural gas development requires a deeper insight into how CH₄ and CO₂ adsorb and diffuse in the pores of coal seams. Graphene (GRA) is frequently employed in microscopic mechanism simulations on coal surfaces because its structure closely resembles that of the coal seam matrix. In this study, molecular dynamics simulations were conducted to systematically investigate the diffusion, adsorption, and desorption behaviors of CH₄ and CO₂ within the pore system of hydrated graphene under three representative temperature and pressure conditions: 190 K-6 MPa, 298 K-0.1 MPa, and 320 K-8 MPa. The results show that heatinfg and depressurization significantly enhance the diffusion ability of gas molecules and promote their desorption from the graphene surface. Low temperature and high pressure are conducive to the formation of a stable adsorption layer, and more hydrogen bond structures are formed between CO₂ and water. However, under high-temperature conditions, this ordered structure is significantly weakened. The density distribution further reveals the spatial distribution characteristics of water molecules and gases and their evolution trends with changes in temperature and pressure. This research is conducive to a deeper understanding of the multiphase behavior of coalbed methane and its regulatory mechanism, providing theoretical support for the gas storage and displacement processes. Full article

Atmospheric water harvesting, as an emerging water collection technology, is expected to mitigate water resource crises. Adsorption-based atmospheric water harvesting technology offers distinct advantages, including geographical independence and reduced reliance on ambient humidity levels. Herein, a thermoresponsive gel (PNIPAM/TO-CNF) integrated with lithium chloride was constructed to achieve accelerated moisture sorption and rapid desorption capabilities. In the designated PNIPAM/TO-CNF/LiCl gel, PNIPAM provided a temperature-responsive hydrophilic–hydrophobic transition network; the hydrophilicity and structural strength were enhanced by TO-CNF, the moisture absorption capacity was dramatically elevated by hygroscopic salt LiCl, and pore-forming agent polyethylene glycol created a favorable porous structure. This synergistic design endows the gel with an optimized hydrophilic network, temperature-responsive behavior, and a porous architecture conducive to water vapor transportation, thereby achieving rapid moisture absorption and desorption. Under 60% relative humidity, the gel exhibited a water vapor adsorption capacity of 144% within 1 h, reaching its maximum absorption capacity of 178% after 140 min. The gel exhibited an even more superior desorption performance: when heated to 70 °C, its moisture content rapidly decreased to 16% of its initial weight within 1 h, corresponding to the desorption of 91% of the total absorbed water. A simplified pore-forming methodology that enables the integration of temperature-responsive properties with efficient moisture transfer channels was reported in this paper, providing a viable design pathway for achieving accelerated adsorption–desorption cycles in atmospheric water harvesting. Full article