Active Sites Research Articles

Enhanced Electrochemiluminescence by Knocking Out Gold Active Sites.

Electrochemiluminescence (ECL) of the conventional system of [Ru(bpy)3]2+ luminophore and amine-based coreactants is particularly inefficient on noble metal electrodes. This is due to the formation of a passivating oxide layer on the metal surface inhibiting the electro-oxidation of amines like tri-n-propylamine (TPrA) coreactant, Herein, we demonstrated the enhancement of ECL emission on gold surface by hydroxyl radicals attack that are chemically generated with Cu-Fenton reagent. These radicals selectively deactivate the gold active sites and knockout the metal surface asperities that counterintuitively led to an amplification of the ECL emission. Atomic Force Microscopy shows a massive smoothening of the surface. The electrochemical characterization proves that the involved ECL reaction mechanism switches from direct oxidation to catalytic route, where the kinetics of indirect TPrA oxidation is facilitated on deactivated gold surface. Besides, in situ smoothening of a rough electrode in presence of tandem [Ru(bpy)3]2+/TPrA, the ECL enhancement enables Cu2+ sensing with good reliability and limit of detection. Such atomically smoothened and corrosion-resistant gold surface readily tuned the ECL reactivity and opened new directions on influence of topography and reactivity on ECL mechanisms, thus will be extremely useful for the future development of ECL imaging strategies and highly sensitive ECL sensors.

Water Migration through Enzyme Tunnels Is Sensitive to the Choice of Explicit Water Model.

The utilization of tunnels and water transport within enzymes is crucial for their catalytic function as water molecules can stabilize bound substrates and help with unbinding processes of products and inhibitors. Since the choice of water models for molecular dynamics simulations was shown to determine the accuracy of various calculated properties of the bulk solvent and solvated proteins, we have investigated if and to what extent water transport through the enzyme tunnels depends on the selection of the water model. Here, we focused on simulating enzymes with various well-defined tunnel geometries. In a systematic investigation using haloalkane dehalogenase as a model system, we focused on the well-established TIP3P, OPC, and TIP4P-Ew water models to explore their impact on the use of tunnels for water molecule transport. The TIP3P water model showed significantly faster migration, resulting in the transport of approximately 2.5 times more water molecules compared to that of the OPC and 1.7 times greater than that of the TIP4P-Ew. Finally, the transport was 1.4-fold more pronounced in TIP4P-Ew than in OPC. The increase in migration of TIP3P water molecules was mainly due to faster transit times through dehalogenase tunnels. We observed similar behavior in two different enzymes with buried active sites and different tunnel network topologies, i.e., alditol oxidase and cytochrome P450, indicating that our findings are likely not restricted to a particular enzyme family. Overall, this study showcases the critical importance of water models in comprehending the use of enzyme tunnels for small molecule transport. Given the significant role of water availability in various stages of the catalytic cycle and the solvation of substrates, products, and drugs, choosing an appropriate water model may be crucial for accurate simulations of complex enzymatic reactions, rational enzyme design, and predicting drug residence times.

Concurrently Boosting Activity and Stability of Oxygen Reduction Reaction Catalysts via Judiciously Crafting Fe–Mn Dual Atoms for Fuel Cells

The ability to unlock the interplay between the activity and stability of oxygen reduction reaction (ORR) represents an important endeavor toward creating robust ORR catalysts for efficient fuel cells. Herein, we report an effective strategy to concurrent enhance the activity and stability of ORR catalysts via constructing atomically dispersed Fe-Mn dual-metal sites on N-doped carbon (denoted (FeMn-DA)-N-C) for both anion-exchange membrane fuel cells (AEMFC) and proton exchange membrane fuel cells (PEMFC). The (FeMn-DA)-N-C catalysts possess ample dual-metal atoms consisting of adjacent Fe-N4 and Mn-N4 sites on the carbon surface, yielded via a facile doping-adsorption-pyrolysis route. The introduction of Mn carries several advantageous attributes: increasing the number of active sites, effectively anchoring Fe due to effective electron transfer to Mn (revealed by X-ray absorption spectroscopy and density-functional theory (DFT), thus preventing the aggregation of Fe), and effectively circumventing the occurrence of Fenton reaction, thus reducing the consumption of Fe. The (FeMn-DA)-N-C catalysts showcase half-wave potentials of 0.92 and 0.82V in 0.1M KOH and 0.1M HClO4, respectively, as well as outstanding stability. As manifested by DFT calculations, the introduction of Mn affects the electronic structure of Fe, down-shifts the d-band Fe active center, accelerates the desorption of OH groups, and creates higher limiting potentials. The AEMFC and PEMFC with (FeMn-DA)-N-C as the cathode catalyst display high power densities of 1060 and 746mWcm-2, respectively, underscoring their promising potential for practical applications. Our study highlights the robustness of designing Fe-containing dual-atom ORR catalysts to promote both activity and stability for energy conversion and storage materials and devices.

Antioxidant and anticholinesterase activities, molecular docking, ADMET and drug-likeness studies of essential oil and ethanolic extract from Ammodaucus leucotrichus Coss. & Dur. Fruits

The current study aimed to investigate the in vitro and in silico antioxidant and anticholinesterase effects of essential oil (EO) and ethanolic extract (EE) from Ammodaucus leucotrichus Coss. & Dur. fruits. GC-MS analysis of the EO revealed a predominance of perillaldehyde (80%), followed by limonene (13.45%). Antioxidant activity results showed that EO had excellent superoxide radical scavenging activity (IC50 = 20.95 μg/mL) compared to α-tocopherol (IC50 = 31.52 μg/mL), while EE demonstrated good ABTS•+ and DPPH radical scavenging activity with IC50 values of 52.06 and 63.51 μg/mL, respectively, compared to BHT (13.01 and 23.14 μg/mL). In addition, noticeable ferric and cupric reducing powers were observed. EO showed good inhibitory activity against both acetyl and butyrylcholinesterase (AChE and BChE) compared to galantamine (199.81 and 86.09 vs. 8.14 and 36.44 μg/mL, respectively). However, very low activity was demonstrated by the EE (IC50 > 200 μg/mL). Molecular docking analysis predicted high binding affinities of perillaldehyde and limonene with AChE and BChE ranging from −5.8 to −6.2 kcal/mol and an inhibition by binding via the π-interaction with the residues of active sites His447 and His438, respectively. Additionally, only perillaldehyde presented hydrogen bonds with both enzymes. Furthermore, the absorption, distribution, metabolism, elimination, and toxicity (ADMET) prediction studies of perillaldehyde and limonene showed good pharmacokinetic properties without inhibition of cytochromes P450 (CYP), nephrotoxicity, or mutagenicity, as well as good drug likeness evaluated by Lipinski’s Rule and a bioavailability score of 0.55. Thus, A. leucotrichus could be a good resource for pharmaceutical applications.

Interface Engineering of MOF Nanosheets for Accelerated Redox Kinetics in Lithium-Sulfur Batteries.

Modifying the separator is considered as an effective strategy for achieving High performance lithium-sulfur (Li-S) batteries. However, most modification layers are excessively thick, with catalytic active sites primarily located within the material's interior. This configuration severely impacts Li+ transport and the efficient catalytic conversion of polysulfides. Therefore, there is an urgent need to develop a multifunctional separator that integrates ultrathin design, catalytic activity, and ion sieving capabilities. Herein, we successfully linked TCPP(Ni) as a secondary ligand with Zr-BTB nanosheets to create an ultra-thin separator modification layer (Zr-TCPP(Ni)) with efficient ion sieving and catalytic properties. The resultant multifunctional separators provide robust ion sieving capabilities that promote rapid Li+ transport and intercept polysulfides shuttling. Therefore, The Zr-TCPP(Ni)@PP cell maintains 79.45% of its initial capacity after 400 cycles at a high rate of 3 C, while achieving an impressive areal capacity of 4.55 mA h cm-2 even with high sulfur content of 80 wt% at 0.5 C. This work provides valuable insights for rational design of MOF interface engineering in high energy density Li-S batteries.

Construction and synthesis of NiCo2O4nanozyme for enhanced antibacterial performance.

Developing effective and low-cost enzyme-like nanomaterials to kill bacteria is vital for human health. Herein, Nanorod-assembled NiCo2O4microsphere were prepared though a facile hydrothermal method, and it showed highly enhanced peroxidase-like activity than pure Co3O4due to its large surface area and abundant active sites. The NiCo2O4possess the ability to catalyze H2O2to generate large amounts of •O2-, which can be used for bacteriostatic application. Especially, the antibacterial system combining the spiky NiCo2O4particles and a low concentration of H2O2(100 μM) exhibits an excellent bacteriostatic efficiency against bothE. coli(94.44%) andS. aureus(93.45%).&#xD.

Regulating Charge Separation Via Periodic Array Nanostructures for Plasmon-Enhanced Water Oxidation.

Plasmonic resonance intensity in metallic nanostructures plays a crucial role in charge generation and separation, directly affecting plasmon-induced photocatalytic activity. Engineering strategies to enhance plasmonic effects involve designing specific nanostructures, such as triangular nanoplates with sharp corners or dimer nanostructures with hot spots. However, these approaches often lead to a trade-off between enhanced plasmonic intensity and resonance energy, which ultimately determines local charge density and photocatalytic performance. Here, inspired by theoretical predications, it is shown that a flexibly controlled plasmonic photocatalyst, consisting of an ordered array of Au nanoparticles on a SrTiO3 surface, exhibits an enhanced surface plasmon resonance (SPR) intensity while maintaining a constant SPR resonant energy, due to the presence of surface lattice resonance. This trade-off results in improved charge separation efficiency and an increase in local charge density at catalytically active sites, as verified by theoretical simulations, surface photovoltage microscopy, and ultrafast transient absorption spectroscopy. Moreover, the optimized periodic photocatalyst shows a 7-fold increase in water oxidation activity over disordered nanostructures. This work provides a novel approach for balancing the intensity and energy of SPR, which will contribute to optimizing photocatalytic activity on plasmonic platforms.

Fast Solid-Phase Exfoliation of Layered Double Hydroxides with Tunable Functionalization.

Two-dimensional (2D) layered double hydroxides (LDHs) with adjustable compositions and structure have been promising candidates for various domains, including catalysis, water treatment, and energy storage. To unlock their full potential, there is a strong demand for versatile and effective exfoliation techniques capable of generating diverse types of 2D LDHs. However, the conventional liquid-phase exfoliation methods typically rely on toxic solvents and face challenges with agglomeration and restacking. Herein, a series of LDHs, including CoAl-LDH, MgAl-LDH, ZnAl-LDH, and NiFe-LDH, have been successfully exfoliated into nanosheets using a solid-phase exfoliation technique. Meanwhile, surface functional groups and defects are introduced into the exfoliated LDHs. The incorporation of surface functional groups improves the homogeneity and aqueous dispersion stability of LDH nanosheets, enabling them to be stably stored for over six months while remaining redispersible and processable even after freeze-drying. Furthermore, the induced defects alter the electronic structure of the LDH nanosheets, generating more active sites that enhance their electrocatalytic performance. These advantages contribute to the superior OER activity of the exfoliated NiFe-LDH nanosheets with an ultralow overpotential of 258 mV at 10 mA cm-2. This work highlights the potential of solid-phase exfoliation as an efficient, environmentally friendly, and scalable method for the preparation and functionalization of 2D LDHs.

Intramolecular Hydrogen Bonds Weaken Interaction Between Solvents and Small Organic Molecules Towards Superior Lithium-Organic Batteries.

The strong interaction between organic electrode materials (OEMs) and electrolyte components induces a high solubility tendency of OEMs, thus hindering the practical application of lithium-organic batteries. Herein, we propose an efficient strategy for intramolecular hydrogen bonds (HBs) to redistribute the charge of OEMs to weaken the interaction with electrolyte components, thereby suppressing their dissolution. For the designed 2,2',2''-(2,4,6-trihydroxybenzene-1,3,5-triyl) tris (1H-naphtho[2,3-d]imidazole-4,9-dione) (TPNQ) molecule, the intramolecular HBs (O-H…N and N-H…O) reduce the charge density of active sites and alter the charge distribution on the molecular skeleton. As a result, TPNQ shows significantly reduced solubility in both ether- and ester-based solvents. In-situ measurements and theoretical calculations indicate that the O-H…N dominated HB interaction strengthening during the discharging process, which can continuously suppress dissolution. Therefore, the TPNQ cathode displays high cycling stability (no capacity fading over 100 cycles at 0.1 A g-1; 88.4% capacity retention over 1000 cycles at 1 A g-1), fast Li+-storage kinetics (211 mAh g-1 at 2 A g-1), and surprising low-temperature performances (stability cycles 500 times at -60 °C). Our results offer evidence that the intramolecular HBs strategy is promising in developing robust organic electrode materials for rechargeable batteries.

Ultrastable Seawater Oxidation at Ampere-level Current Densities with Corrosion-resistant CoCO3/CoFe Layered Double Hydroxide Electrocatalyst.

Hydrogen is an essential energy resource, playing a pivotal role in advancing a sustainable future. Electrolysis of seawater shows great potential for large-scale hydrogen production but encounters challenges such as electrode corrosion caused by chlorine evolution. Herein, a durable CoCO3/CoFe layered double hydroxide (LDH) electrocatalyst is presented for alkaline seawater oxidation, showcasing resistance to corrosion and stable operation exceeding 1,000 h at a high current density of 1 A cm-2. The results indicate that CoCO3 within the electrocatalyst undergoes conversion into CoOOH and releases CO3 2- during electrolysis. The incorporation of CO3 2- within its layers and the anchoring of the electrocatalyst's surface prevent the adverse adsorption of chloride ions, enhancing resistance to chloride ion corrosion, thereby protecting the active sites of the electrocatalyst effectively.

Fe-Rich Medium-Entropy Core-Shell Electrocatalyst for Hydrogen Evolution Reaction Under Large Current Density.

In response to the low stability of expensive Pt under large current, exploring the stable, efficient and cost-competitive electrocatalyst for hydrogen evolution reaction is crucial for advancing green hydrogen production. Here, a strategy relating to constructing the core-shell structure with near-zero-resistance homogeneous interface is applied to synthesize new Fe-rich medium-entropy alloy (MEA) catalyst. This low-cost sample presents both outstanding durability and catalytic activity with an overpotential of 343.6mV at 1,000mAcm-2 as well as Tafel slope of 67.6mVdec-1, respectively much lower than benchmark catalyst 20%Pt/C (416.9mV, 156.8mVdec-1) in 1.0m KOH solution. Such properties are attributed to the enhanced reactivity of surface active sites with electrons easy injection from MEA metallic core to MEO (medium entropy oxide) shell via their highly conductive homogeneous interface. In MEO layer, Fe/Ni/Co sites are identified as active centres and their high oxidation is crucial to shift themselves toward deep energy, weakening Metal─H bonding and thereby accelerating hydrogen evolution. This work not only exploits one novel electrocatalyst suitable for industrial high-current environments but also provides broad application prospects for MEA utilization.

Semi-coherent Interface and Vacancy Engineering for Constructing NiTe/FeTe/Fe3O4/FF to Boost Electrochemical Overall Water Splitting.

Transition metal-based tellurides (TMTs) with excellent electrical conductivity are expected to be ideal electrocatalysts for overall water splitting. However, compared to transition metal sulfides and selenides, the reported applications of TMTs in overall water splitting are fewer. Herein, the NiTe/FeTe/Fe3O4/FF carnation flower-like with a semi-coherent interface is successfully constructed to enhance the electrochemical overall water splitting performance. Specifically, it achieves low overpotentials of 54 and 176 mV at 10 mA cm-2 forthe hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER), respectively. What's more, the electrolyzer requires a cell voltage of 1.5 V to sustain a current density of 10 mA cm-2 and maintains remarkable stability for an extensive duration of 450 h even at a current density of 100 mA cm-2. Semi-coherent interface engineering and vacancy engineering not only improve the OH⁻ adsorption capacity of catalysts but also promote the desorption of adsorbed hydrogen (Hads). In situ Raman spectroscopy reveals that FeOOH and NiOOH formed by NiTe/FeTe/Fe3O4/FF during the OER are the genuine active sites. This study provides a promising approach for the electrochemical water splitting of TMTs by combining semi-coherent interface engineering and vacancy engineering.

Toward Spatial Control of Reaction Selectivity on Photocatalysts Using Area-Selective Atomic Layer Deposition on the Model Dual Site Electrocatalyst Platform.

Photocatalytic water splitting is a promising route to low-cost, green H2. However, this approach is currently limited in its solar-to-hydrogen conversion efficiency. One major source of efficiency loss is attributed to the high rates of undesired side and back reactions, which are exacerbated by the proximity of neighboring oxidation and reduction sites. Nanoscopic oxide coatings have previously been used to selectively block undesired reactants from reaching active sites; however, a coating encapsulating the entire photocatalyst particle limits activity as it cannot facilitate both half-reactions. In this work, area selective atomic layer deposition (AS-ALD) was used to selectively deposit semipermeable TiO2 films onto model metallic cocatalysts for enhancing reaction selectivity while maintaining a high overall activity. Pt and Au were used as exemplary reduction and oxidation cocatalyst sites, respectively, where Au was deactivated toward ALD growth through self-assembled thiol monolayers while TiO2 was coated onto Pt sites. Electroanalytical measurements of monometallic thin film electrodes showed that the TiO2-encapsulated Pt effectively suppressed undesired H2 oxidation and Fe(II)/Fe(III) redox reactions while still permitting the desired hydrogen evolution reaction (HER). A planar model photocatalyst platform containing patterned interdigitated arrays of Au and Pt microelectrodes was further assessed using scanning electrochemical microscopy (SECM), demonstrating the successful use of AS-ALD to enable local reaction selectivity in a dual-reaction-site (photo)electrocatalytic system. Finally, interdigitated microelectrodes having independent potential control were used to show that selectively deposited TiO2 coatings can suppress the rate of back reactions on neighboring active sites by an order of magnitude compared with uncoated control samples.

Nucleation, Electronic, and Optical Properties of Bi Thin Films Electrodeposited on n‐Si(111) Substrate

This study investigates the electrochemical nucleation and growth mechanisms of bismuth on a monocrystalline n‐Si(111) substrate from an acidic nitrate solution. It also examines the electrical and optical properties of the electroplated films. The qualitative analysis of the experimental current transients reveals a strong agreement with instantaneous nucleation on active sites and three‐dimensional diffusion‐controlled growth. Electrochemical kinetic parameters are derived using the Mirkin–Nilov–Heerman–Tarallo model, which is employed to fit the experimental curves. Electrochemical impedance spectroscopy and Mott–Schottky analysis are used to assess the electronic characteristics of the materials. Scanning electron microscope observations show a uniform, smooth, and continuous deposit. X‐ray diffraction analysis indicates a high texture along the [012] direction of the rhombohedral crystal structure in thin bismuth films with different thicknesses (118, 318, and 611 nm). UV–visible spectroscopy is employed to investigate the optical characteristics of the Bi/Si surface in the 200–1100 nm wavelength range. The study demonstrates that the thickness of the bismuth film affects the absorption response of the Bi/Si heterojunction, showing a notable increase in absorption in the visible and infrared ranges. Furthermore, it is found that the photoluminescence properties of the Bi/Si heterojunction are improved in the visible and infrared ranges.

Heterogeneous Catalysis of Molecular‐Like Au8M(PPh3)8n+ Clusters Cultivated in Mesoporous SBA‐15

AbstractIt is a dream of researchers to be able to tailor the catalytic performances by adjusting heterogeneous catalysts at the atomic level. Atomically precise metal clusters provide us with the possibility to achieve this challenge. Here, we design a push‐and‐pull synthesis strategy coupled with TiOx coating to prepare the heterogeneous catalysts denoted as TiOx/Au8M@SBA via cultivating atomically precise Au8M(PPh3)8n+ (M=Pd, Pt or Au; n=2 for Pd/Pt and 3 for Au) clusters in mesoporous molecular sieve. The catalysts are made up of the three functional units, which include Au8M(PPh3)8n+ clusters that can act as the active sites, the pore environment of the SBA‐15 that can announce a catalysis show for the clusters with precise number of atoms maintained during the chemical reactions, and the TiOx coating that can further inhibit the migration of the clusters under reaction conditions. The selective hydrogenation of acetylene performed in the fixed‐bed reactor taken, for example, we learn how the atom‐by‐atom tailoring of a heterogeneous catalyst can switch on elusive heterogeneous mechanisms with cluster catalysis. This work sheds light on the fundamental insight into catalysis origin of heterogeneous catalysts and achieves a distinguished level of detail for cluster catalysis.

Perfectly hexagonal sponge‐like NiO‐NiCo2O4 with rich electromicrostructural physiognomies for high‐efficiency electrocatalytic urea oxidation

In order to design high‐efficiency electrocatalysts for the development of urea oxidation reaction (UOR)‐based energy conversion and storage systems, herein, a very facile and kinetically controlled material growth strategy has been strategized to prepare extremely uniform and perfectly hexagonal sponge‐like NiO‐NiCo2O4 with high BET surface area (126 m2 g−1) and monomodal distribution of mesopores (~3.9 nm). The in‐depth electrochemical analyses demonstrate rich redox reversibility, high UOR current density, very‐low charge transfer and series resistance, and typical Warburg response indicative of facilitated diffusion of electrolyte ions during electrocatalytic UOR. The NiO‐NiCo2O4 requires lower overpotential for effective UOR and exhibits minimal current loss for prolonged duration. Proposedly, the multiple oxidation states of Ni and Co in NiO‐NiCo2O4, combined with its rich physicoelectrochemical physiognomies, offer lowly‐impeded electrolyte ion intercalation‐deintercalation, good electronic conductivity, higher number of accessible redox active sites, facile adsorption of urea on the electrocatalytic sites and inhibition in the blockage of active sites by side products to augment the overall UOR kinetics. The optimized approach presented in this study is poised to advance the catalyst systems for UOR, which will lead to the development of high‐efficiency urea‐based energy conversion and storage systems for prospective integration in contemporary electronic architectures.

Heterostructure Engineering in High‐Entropy Alloy Catalysts

ABSTRACTConfronting the limitation of traditional homogeneous high‐entropy alloys (HEAs) with randomly distributed elements and active sites, heterostructured HEAs were developed to further amplify catalytic activity and stability. This perspective dissects the genesis of heterogeneity within HEAs, highlighting how their expansive compositional space facilitates the customization of heterogeneity. By manipulating key factors, such as chemical affinity, standard redox potentials, and oxidation potential, researchers are tapping into heterostructured HEAs with unprecedented attributes. Strategies like acid leaching, galvanic replacement, and additive deposition are broadening the structural repertoire of HEAs, steering the development of heterostructured catalysts. This perspective synthesizes current discoveries, introduces provocative concepts, and provides a roadmap for structural engineering in HEA catalysts, particularly harnessing the heterogeneity of HEAs to elevate their catalytic efficiency. The confluence of theoretical and practical advancements is anticipated to lead the way in the evolution of HEA catalysts, endowing them with exceptional capabilities.

Heterogeneous Catalysis of Molecular-Like Au8M(PPh3)8 n+ Clusters Cultivated in Mesoporous SBA-15.

It is a dream of researchers to be able to tailor the catalytic performances by adjusting heterogeneous catalysts at the atomic level. Atomically precise metal clusters provide us with the possibility to achieve this challenge. Here, we design a push-and-pull synthesis strategy coupled with TiOx coating to prepare the heterogeneous catalysts denoted as TiOx/Au8M@SBA via cultivating atomically precise Au8M(PPh3)8 n+ (M=Pd, Pt or Au; n=2 for Pd/Pt and 3 for Au) clusters in mesoporous molecular sieve. The catalysts are made up of the three functional units, which include Au8M(PPh3)8 n+ clusters that can act as the active sites, the pore environment of the SBA-15 that can announce a catalysis show for the clusters with precise number of atoms maintained during the chemical reactions, and the TiOx coating that can further inhibit the migration of the clusters under reaction conditions. The selective hydrogenation of acetylene performed in the fixed-bed reactor taken, for example, we learn how the atom-by-atom tailoring of a heterogeneous catalyst can switch on elusive heterogeneous mechanisms with cluster catalysis. This work sheds light on the fundamental insight into catalysis origin of heterogeneous catalysts and achieves a distinguished level of detail for cluster catalysis.

Enhanced Basal-Plane Catalytic Activity of MoS2 by Constructing an Electron Bridge for High-Performance Lithium-Sulfur Batteries.

MoS2 is a promising sulfur host material for lithium-sulfur (Li-S) batteries, but its low conductivity and limited active edge sites largely inhibit the catalytic activity toward the conversion of lithium polysulfides (LiPSs). Herein, we propose an electron bridge strategy by combining interlayer structure modification and electronic modulation to activate the basal-plane catalytic activity of MoS2 for the highly efficient catalytic conversion of LiPSs. As validated by experimental characterizations and theoretical calculations, the proposed strategy not only creates a conductive network but also induces delocalized electron redistribution within the MoS2 basal planes, leading to facilitated interfacial charge transfer kinetics and accelerated LiPSs redox kinetics. Because of these advantages, the Li-S batteries assembled with regulated MoS2 demonstrate outstanding electrochemical performance even under practical conditions. This work demonstrates the effectiveness and potential of regulating the intrinsic basal-plane catalytic activity of transition-metal dichalcogenides for Li-S batteries and beyond.

Novel Schiff Base Sulfonate Derivatives as Carbonic Anhydrase and Acetylcholinesterase Inhibitors: Synthesis, Biological Activity, and Molecular Docking Insights.

Sulfonate derivatives are an essential class of compounds with diverse pharmacological applications. This study presents the synthesis and detailed characterization of six novel Schiff base sulfonate derivatives (L1-L6) through spectroscopic techniques (FTIR and NMR). Their inhibitory potential was evaluated against human carbonic anhydrase isoenzymes (hCA I and hCA II) and acetylcholinesterase (AChE), which are crucial therapeutic targets for diseases such as glaucoma, epilepsy, and Alzheimer's disease. The Kivalues for the compounds concerning AChE, hCA I, and hCA II enzymes were in the ranges of, 106.10 ± 14.73-422.80 ± 17.64 nM (THA: 159.61± 8.41 nM), 116.90 ± 24.40-268.00 ± 35.84 nM (AAZ: 439.17 ± 9.30 nM), and 177.00 ± 35.03-435.20 ± 75.98 nM (AAZ: 98.28 ± 1.69 nM), respectively. Molecular docking analyses revealed key interactions within the active sites of the enzymes, including hydrogen bonding with critical residues and π-π stacking interactions. Notably,L3demonstrated superior inhibition against hCA I (Ki: 116.90 ± 24.40 nM) and AChE (Ki: 106.10 ± 14.73 nM), positioning it as a promising lead compound. This comprehensive investigation contributes to the development of isoform-specific inhibitors for therapeutic use and provides valuable insights into their binding mechanisms.