Nonmetal Atoms Research Articles

Evaluating nonmetal atom doping in two-dimensional VSe2 monolayers for hydrogen and oxygen electrocatalysis

Evaluating nonmetal atom doping in two-dimensional VSe2 monolayers for hydrogen and oxygen electrocatalysis

Metal and Coordinating Atoms Synergistically Achieve High Activity and Stability in Single-Atom Catalysts within the Framework of TM-N3X for the Oxygen Evolution Reaction of Lithium Peroxide.

A critical challenge in the advancement of lithium-oxygen batteries (LOBs) is the difficulty in decomposing lithium peroxide, leading to high charge overpotentials and poor cycling stability. Single-atom catalysts (SACs), known for their ultrahigh catalytic activity in various electrochemical reactions, are expected to enhance the kinetics of the oxygen evolution reaction (OER) for LOBs. Herein, 24 SACs within the framework of TM-N3X have been designed and optimized for the OER of lithium peroxide. First-principles calculations reveal that the doped non-metal atom (X = B, C, O, or P) significantly contributes to the structural stability of the SACs while the metal atom (TM = Ru, Os, Rh, Ir, Pd, or Pt) significantly influences the catalytic activity of the SACs. Upon evaluation of their stability and catalytic activity, the Pt-N3B and Pd-N3B catalysts have been identified as promising candidates for the OER of lithium peroxide, with theoretical charge overpotentials of 0.19 and 0.18 V, respectively. This work provides new guidance for the design of efficient SACs for LOBs and inspires a fundamental understanding of the underlying structure-activity relationship.

Structural, Antioxidant, and Protein/DNA-Binding Properties of Sulfate-Coordinated Ni(II) Complex with Pyridoxal-Semicarbazone (PLSC) Ligand

The pyridoxal-semicarbazone (PLSC) ligand and its transition metal complexes have shown significant biological activity. In this contribution, a novel nickel(II)-PLSC complex, [Ni(PLSC)(SO4)(H2O)2], was obtained, and its structure was determined by X-ray crystallographic analysis, FTIR, and UV-VIS spectroscopy. The sulfate ion is directly coordinated to the central metal ion. The intermolecular stabilization interactions were examined using Hirshfeld surface analysis. The crystal structure was optimized by a B3LYP functional using two pseudopotentials for nickel(II) (LanL2DZ and def2-TZVP) together with a 6-311++G(d,p) basis set for non-metallic atoms. The experimental and theoretical bond lengths and angles were compared, and the appropriate level of theory was determined. The stabilization interactions within the coordination sphere were investigated by the Quantum Theory of Atoms in Molecules (QTAIM). The antioxidant activity towards hydroxyl and ascorbyl radicals was measured by EPR spectroscopy. The interactions between Human Serum Albumin (HSA) and the complex were examined by spectrofluorimetric titration and a molecular docking study. The mechanism of binding to DNA was analyzed by complex fluorescence quenching, potassium iodide quenching, and ethidium bromide displacement studies in conjunction with molecular docking simulations.

Non-metallic doped GeC monolayer: tuning electronic and photo-electrocatalysis for water splitting.

We conducted a first-principles study on the electronic, magnetic, and optical characteristics of non-metallic atoms (B, C, F, H, N, O, P, S, and Si) doped in single-layer carbon germanium (GeC). The findings indicate that the introduction of various non-metallic atoms into the monolayer GeC leads to modifications in its band structure properties. Different non-metallic atoms doped in single-layer GeC will produce both magnetic and non-magnetic properties. B-, H-, N-, and P-doped GeC systems exhibit magnetic properties, while C-, F-, O-, S-, and Si-doped single-layer GeC systems exhibit non-magnetic properties. Different non-metallic-doped single-layer GeC systems will produce semiconductor, semimetallic, and metallic properties. The C-, N-, O-, P-, S-, and Si-doped GeC systems still exhibit semiconductor properties. The H-doped GeC system exhibits semimetallic properties, while the B- and F-doped GeC systems exhibit metallic properties. Other than that, the doping of B, H, N, and P atoms can modulate the magnetism of single-layer GeC. Subsequently, we studied the influence of the doping behavior on the work function, where the work function of the single-layer GeC system doped with P atoms is very small, indicating that its corresponding doping system (P-doped GeC system) can produce a good field emission effect. In the optical spectrum, the doped systems have a certain influence in the far ultraviolet region. Furthermore, our results showed that S- and Si-doped single-layer GeC systems are conducive to photocatalysis compared to the single-layer GeC system.

Construction of dual sites on FeS2 surface for enhanced electrocatalytic reduction of nitrite to ammonia

Cost-effective iron sulfides (FeS2) hold great potential as high-performance catalysts for NO2− electroreduction to NH3 (NO2ER), which is hindered by the weak NO2 activation. Herein, the design of nonmetal-doped FeS2 electrocatalysts was initially conducted by density functional theory (DFT) computations. We found that doping with different nonmetal atoms effectively not only regulates the electronic structures of the d-electrons of Fe atoms but also creates the unique p-d hybridized dual active sites, thereby boosting the efficient NO2 activation. Owing to the optimal NO2 adsorption strength, N–doped FeS2 demonstrates a low limiting potential for the NO2−–to–NH3 conversion, thus significantly improving NO2ER activity. Direct experimental evidence was provided afterward: an NH3 yield rate of 424.5 μmol/hcm−2 with a 92.4 % Faradaic efficiency was achieved. Our findings not only suggest a promising NO2ER catalyst through theoretical computations to guide experiments but also provide a comprehensive understanding of the structure-properties relationship.

Theoretical insight on electronic and optical properties of some phosphorescent iridium(III) complexes for organic light-emitting diode devices

Organic light-emitting diode (OLED) structures have been extensively investigated because of their potential applications in various fields. It is known that organic or metal-mediated organic compounds are used in the layers of OLEDs. Within OLED materials, iridium(III) compounds have attract much attention owing to their many advantages. Therefore, we predicted the OLED behaviors of twenty-five phosphorescent iridium(III) complexes using theoretical chemical methods. All theoretical calculations were performed with the B3LYP hybrid functional using Gaussian 16 and Amsterdam Modeling Suite 2023 programs. While the 6–31G(d) basis set for non-metal atoms and LANL2DZ basis set for iridium metal was preferred in the computations carried out by using Gaussian program, whereas in the calculations performed with the Amsterdam Modelling Suite program, the TZP basis set was used for all atoms. From the theoretically obtained results, it is seen that Ir6, Ir7, Ir22-Ir25 complexes can be proposed as good candidate for hole injection layer materials in OLED based on indium tin oxide as an anode. Within complexes investigated, it has been determined that Ir16 and Ir17 complexes are the most suitable candidates for electron transport layer materials, whereas Ir16 complex can be used as both a hole transfer layer and ambipolar materials. Furthermore, it has been predicted that Ir4, Ir7, Ir8, and Ir23 complexes could be preferred as hole blocking layer compounds. From the detailed analysis of the singlet-triplet transitions of the complexes studied, it could be said that all iridium(III) complexes investigated could be used as highly efficient phosphorescent OLED molecules.

Boron-doping tunes nitrogen species to abundant edge-N and B-N matrix for efficient phosphate removal in capacitive deionization: Additional accessible sites and defective centers

The elimination of eutrophication necessitates the implement of a clean and efficient phosphate removal strategy. Capacitive deionization (CDI) is recently regarded a promising approach for removing pollutants from aqueous environment with high-efficiency, facile operation, and low-energy consumption. Development of electrode materials with good properties is crucial for CDI. In this study, novel edge-N-modified boron-doped hierarchical carbon composites (MBCNs) were prepared via a hard template strategy for phosphate electrosorption. According to the pseudo-second-order kinetic, the MBCN2 electrode exhibited a dynamic capacity of 196.02 mg PO43− g−1 in 150 min with an initial concentration of 100 mg PO43− L−1 at 1.2 V. And it also demonstrated an exceptional saturation capacity of 399.70 mg PO43− g−1 under the Langmuir model. Based on theoretical analysis and experimental results, the incorporation of boron atoms in the carbon framework indicated a dual reinforcement. This included an enhanced proportion of edge-N modifications for defective centers and sufficient high-polarity B-N matrix for additional available active sites. The joint contribution of edge-N and B-N matrix revealed favorable electrical double layer capacitance, which resulted in good phosphate removal performance. This work disclosed the synergistic impact of dual nonmetallic atom doping, providing insights into the efficient phosphate removal anode for CDI.

Dielectric properties of (N, B) and (N, Cl) co-doped rutile TiO2 ceramics

Extensive studies on TiO2-based colossal permittivity (CP, dielectric constant ε’ >103) materials have focused on the cation doping of metal elements; however, little attention has been paid to nonmetallic dopants. Compared to metallic elements, nonmetallic atoms with small radii and high activities, such as H, C, B, and N, can be used as anion-doping elements. Their incorporation into the TiO2 lattice includes interstitial and substitutional doping, which can influence the bandgap of TiO2 and its electron transport performance differently, thereby exhibiting considerable potential in TiO2-based applications. In this study, different N-containing compounds (BN and NH4Cl) were doped into rutile TiO2, while homogeneous ceramics of single-phase rutile TiO2 were prepared via solid-state sintering. The effects of co-doping N, Cl, and N, B on the dielectric properties of rutile TiO2 ceramics were investigated. While N and Cl doping showed no considerable effect on the dielectric properties of rutile TiO2 ceramics, the co-doping of N and B doping in rutile TiO2 considerably increased the dielectric constant to >104 with suppressed tan δ in a wide frequency range from 1 kHz to 10 MHz. These ceramics exhibited excellent frequency stability (up to 100 MHz) and temperature stability (153–513 K), which outperforms most reported transition metal co-doped TiO2 ceramics, thereby highlighting the untapped potential of the non-metallic dopants in enhancing dielectric materials.

Nonmetal Doping Modulates Fe Single-Atom Catalysts for Enhancement in Peroxidase Mimicking via Symmetry Disruption, Distortion, and Charge Transfer.

Developing biomimetic catalysts with excellent peroxidase (POD)-like activity has been a long-standing goal for researchers. Doping nonmetallic atoms with different electronegativity to boost the POD-like activity of Fe-N-C single-atom catalysts (SACs) has been successfully realized. However, the introduction of heteroatoms to regulate the coordination environment of the central Fe atom and thus influence the activation of the H2O2 molecule in the POD-like reaction has not been extensively explored. Herein, the effect of different doping sites and numbers of heteroatoms (P, S, B, and N) on the adsorption and activation of H2O2 molecules of Fe-N sites is thoroughly investigated by density functional theory (DFT) calculations. In general, alternation in the catalytic efficiency directly depends on the transfer of electrons and the geometrical shifts near the Fe-N site. First, the symmetry disruption of the Fe-N4 site by P, S, and B doping is beneficial to the activation of H2O2 due to a significant reduction in the adsorption energies. In some cases, without Fe-N4 site disruption, the configurations fail to modulate the adsorption behavior of H2O2. Second, Fe-N-P/S configurations exhibit a stronger affinity for H2O2 molecules due to the significant out-of-plane distortions induced by larger atomic radii of P and S. Moreover, the synergistic effects of Fe and doping atoms P, S, and B with weaker electronegativity than that of N atoms promote electron donation to generated oxygen-containing intermediates, thus facilitating subsequent electron transfer with other substrates. This work demonstrates the critical role of tuning the coordinating environment of Fe-N active centers by heteroatom doping and provides theoretical guidance for controlling the types by breaking the symmetry of SACs to achieve optimal POD-like catalytic activity and selectivity.

The Use of Effective Core Potentials with Multiconfiguration Pair-Density Functional Theory.

The reliable and accurate prediction of chemical properties is a key goal in quantum chemistry. Transition-metal-containing complexes can often pose difficulties to quantum mechanical methods for multiple reasons, including many electron configurations contributing to the overall electronic description of the system and the large number of electrons significantly increasing the amount of computational resources required. Often, multiconfigurational electronic structure methods are employed for such systems, and the cost of these calculations can be reduced by the use of an effective core potential (ECP). In this work, we explore both theoretical considerations and performances of ECPs applied in the context of multiconfiguration pair-density functional theory (MC-PDFT). A mixed-basis set approach is used, using ECP basis sets for transition metals and all-electron basis sets for nonmetal atoms. We illustrate the effects that an ECP has on the key parameters used in the computation of MC-PDFT energies, and we explore how ECPs affect the prediction of physical observables for chemical systems. The dissociation curve for a metal dimer was explored, and ionization energies for transition metal-containing diatomic systems were computed and compared to experimental values. In general, we find that ECP approaches employed with MC-PDFT are able to predict ionization energies with improved accuracy compared to traditional Kohn-Sham density functional theory approaches.

Unraveling the effect and difference of S or Si atoms modified Pd-based catalysts in tuning catalytic performance of C2H2 semi-hydrogenation

Modifying the spatial scale of active site has been proven a good strategy for enhancing catalytic performance. In this study, the Pd-based catalysts with different spatial scale of active site were constructed via the modification of non-metallic S or Si atoms over Pd, Cu alloyed Pd SACs, PdAg surface alloy and PdM (M=Au, Ag) IMCs catalysts, then, C2H2 semi-hydrogenation catalytic performance was identified based on DFT calculations. The findings indicate that the catalytic performance of C2H2 semi-hydrogenation is greatly influenced by the spatial extent of active site and the electronic effect modified by the S or Si atoms. Geometric effect caused by S or Si atoms reduces the spatial scale of active site over S/Pd-2 × 2, Si/Pd-3 × 3, S/Pd6Ag, S/Pd1Au1, S/Pd1Ag1 and Si/Pd1Ag1, thereby preventing green oil generation. Electronic effect caused by S or Si atoms leads to far away from the Fermi level of d-band center over S/Pd-2 × 2, Si/Pd-3 × 3, S/Pd1Au1, S/Pd1Ag1 and Si/Pd1Ag1 to improve C2H4 production activity and selectivity. Seven catalysts S/Pd-2 × 2, Si/Pd-3 × 3, PdCu-2 × 2, S/Pd6Ag, S/Pd1Au1, S/Pd1Ag1 and Si/Pd1Ag1 are screened out to present high selectivity and activity of C2H4 production, and effectively prevent green oil generation. This study provides valuable structural insights for designing high-performance catalysts by the modification of non-metallic atom in C2H2 semi-hydrogenation.

Heterogeneous interface engineering of CoPSe and FePSe3 on open frameworks for boosting highly efficient overall water splitting

Enhancing intrinsic activity of nanostructured heterogeneous catalysts is an effective strategy for improving electrocatalytic performance for hydrogen/oxygen evolution reactions (HER/OER), but it remains challenging. Here, phosphorus (P) and selenium (Se) atoms are incorporated into an open Co-Fe-based Prussian blue analogues to form a heterostructure consisting of CoPSe and FePSe3 via a one-step pyrolysis strategy. The CoPSe/FePSe3 heterojunction greatly reduces the overpotential for HER (91 mV) or OER (172 mV), which is close to that of Pt/C or much better than that of RuO2, respectively. Co-doping of P and Se non-metallic atoms promotes the reaction kinetics and the exposure of active sites in the framework structure with a large specific surface area. The interactions between CoPSe and FePSe3 can eagerly promote the interfacial electron transfer to enhance HER/OER activities. The carbon skeleton can effectively avoid the fast corrosion/aggregation of the embedded CoPSe/FePSe3 heterojunctions, thereby enhancing the catalytic/structural stability for HER/OER. Importantly, for overall water splitting, the electrolyzer with CoPSe/FePSe3 catalyst only requires an overpotential of 0.35 V to achieve a long-term stability (36 h) at 10 mA cm−2, with Faradaic efficiencies near 100 %. This work sheds a new light on promotion of intrinsic activity of heterostructured catalysts for water splitting.

Atomically dispersed Co/Mn immobilized on O, N dual doped hollow carbon spheres as sulfur host for lithium sulfur batteries

The regulation of the chemical coordination environment in the electrocatalyst can effectively suppress the shuttle effect of sulfur species in lithium-sulfur batteries. However, the mechanism of the atomically dispersed dual metal atom with the coordination of various heteroatoms used as the sulfur cathode catalyst and trapper remains unknown. This study introduces, for the first time, atomically dispersed Co and Mn in-situ immobilized on O, N dual-doped hollow carbon spheres (SACoMn/C-(N, O)) as sulfur host. Experiments combined with density functional theory calculations reveal that the synergy between Co-(N, O) and Mn-(N, O) sites enhances the nucleation/deposition and decomposition capabilities of Li2S. This enhancement is attributed to the anchoring-coupling-conversion behavior of sulfur species on the SACoMn/C-(N, O) surface, which effectively restrains the shuttle effect and facilitates the conversion kinetics. Moreover, the cooperation of dual metal atoms with O, N non-metal atoms embedded in the carbon network structure accelerates electric transport and ion diffusion kinetics. The cathode demonstrates a high initial specific capacity of 890 mAh·g−1 at 1 C and show exceptional long-term cycling durability, with a low capacity degradation of 0.037 % per cycle after 1700 cycles. This research may offer novel insights into the design of dual metal atom-decorated, functionalized carbon materials to improve the conversion reaction in sulfur cathodes.

Investigating the impact of atomic positional variations on crystal magnetism: Insights from B2 crystal structure

Grounded in research on B2 crystal structures, this study systematically substitutes the central 8 atoms with non-metallic Si atoms and metallic Fe atoms, exploring the resulting impacts on stress, magnetism, and energy across the entire crystal lattice. The positional permutations of these atoms are meticulously examined to elucidate their influence. Additionally, alterations in crystal parameters are analyzed through the lenses of energy band distribution and electronic density of states. Findings underscore that substituting non-metallic Si atoms with metallic Fe counterparts significantly increases stress, magnetism, and energy levels throughout the crystal lattice. Moreover, a positive correlation emerges between the quantity of replacements and the resulting stress levels, magnetic intensity, and energy. The arrangement of atoms demonstrates a substantial influence on material magnetism, with denser distributions yielding more pronounced effects on the overall system; individual arrangements are capable of increasing magnetism by approximately 23%. These insights are further validated by changes in energy band distribution and electronic state density, which show a continuous enhancement of metallic properties and reactivity as Si atoms are successively replaced by Fe atoms. This study introduces an innovative idea for enhancing material performance.

High catalytic activity and abundant active sites in M2C12 monolayer for nitrogen reduction reaction

Developing highly efficient single-atom catalysts (SACs) for the nitrogen reduction reaction (NRR) to ammonia production has garnered significant attention in the scientific community. However, achieving high activity and selectivity remains challenging due to the lack of innate activity in most existing catalysts or insufficient active site density. This study delves into the potential of M2C12 materials (M = Cr, Ir, Mn, Mo, Os, Re, Rh, Ru, W, Fe, Cu, and Ti) with high transition metal coverage as SACs for NRR using first-principles calculations. Among these materials, Os2C12 exhibited superior catalytic activity for NRR, with a low overpotential of 0.39 V and an Os coverage of up to 72.53 wt%. To further boost its catalytic activity, a nonmetal (NM) atom doping (NM = B, N, O, and S) and C vacancy modification were explored in Os2C12. It is found that the introduction of O enables exceptional catalytic activity, selectivity, and stability, with an even lower overpotential of 0.07 V. Incorporating the O atom disrupted the charge balance of its coordinating C atoms, effectively increasing the positive charge density of the Os-d-orbit-related electronic structure. This promoted strong d-π* coupling between Os and N2H, enhancing N2H adsorption and facilitating NRR processes. This comprehensive study provides valuable insights into NRR catalyst design for sustainable ammonia production and offers a reference for exploring alternative materials in other catalytic reactions.

Tailoring the peroxidase-like properties of Mo atom nanoclusters/N-MXene nanozymes for sensitive colorimetric detection of glutathione

Although nanozyme engineering has made tremendous progress, there is a huge gap between them and natural enzymes due to the enormous challenge of precisely adjusting the geometric and electronic structure of active sites. Considering that intentionally adjusting the metal-carrier interactions may bring the promising catalytic activity, in this work, a novel Mo atom nanocluster is successfully synthesized using nitrogen-doped Mxene (MoACs/N-MXene) nanozymes as carriers. The constructed MoACs/N-MXene displays excellent peroxidase-like catalytic activity and kinetics, outweighing its N-MXene and Mo nanoparticles (NPs)-MXene references and natural horse radish peroxidase. This work not only reports a successful example of MoACs/N-MXene nanozyme as a guide for achieving peroxidase-mimic performance of nanozymes for colorimetric glutathione sensing at 0.29 μM, but also expands the application prospects of two-dimensional MXene nanosheets by reasonably introducing metal atomic clusters and nonmetal atom doping and exploring related nanozyme properties.

Screening transition metal and nonmetal atoms co-doped graphyne as efficient single-atom catalysts for nitrogen reduction

Despite the great potential of electrocatalytic nitrogen reduction reaction (NRR) for more sustainable and energy-efficient ammonia (NH3) production, significant challenges remain, including low activity and poor selectivity of currently available catalysts. In this study, we systematically investigate the electrocatalytic NRR performance of 43 types of single-atom catalysts (SACs) constructed by introducing single transition metal (TM) or/and nonmetal (NM) atoms in graphyne (TM-NM-GY) through first-principles calculations. It is found that Mn-, Os-, B-, Ti-B-, V-B-, Cr-B-, Ru-B-, and Os-B-GY exhibit remarkable efficiency for NRR, showcasing overpotentials lower than 0.34 V. Particularly, Os-B-GY stands out by demonstrating ultra-high catalytic activity, selectivity, and stability for NRR as well as good experimental feasibility, with an impressively low overpotential of merely 0.13 V. The co-doping of Os and B allows for adjusting moderately positive charge densities around Os, which enables strong d-2π* coupling between Os and N2. As a result, the N≡N triple bond is remarkably weakened, facilitating the subsequent NRR process. Moreover, benefiting from the cooperative doping of NM and TM, the potential limiting step is changed, which breaks the inherent linear volcanic relationship between the free energy of the critical intermediate N2H* and limiting potential (UL) on the sole TM-doped system, further enhancing the activity and selectivity. We anticipate that the insights gained from this comprehensive and systematic study can offer valuable guidance for the design and synthesis of novel and highly efficient SACs toward NRR.

Prediction of two-layers twisted phosphorene carbide modified by various nonmetal atoms as enhanced gas sensing materials: A first-principles investigation

Phosphorene carbide (PC) has achieved much attention because of its distinctive structural and electronic properties. Specifically, the two-layer twisted PC, which has been regarded as a new structure of PC-based material, its electronic performance can be readjusted, thereby providing great potential as the gas sensing material. The two-layer twisted phosphorene carbide (TPCT), which is a new structure of PC-based material, its electronic performance can be readjusted, thereby providing great potential as the gas sensing material. Additionally, doping of nonmetal atoms has been used as an efficient way to modify the structural and electrical performance of two-dimensional materials. Herein, we have studied the TPCT doped with different nonmetal atoms by carrying out the density functional theory (DFT) calculations. We have analyzed the distribution of the density of states (DOS), the Bader charges distribution, the projected band curves, and the gas adsorption energies (ΔEgas*). The results show that in the B-doped two-layers twisted PC model (TPCT-B), the doped B atom will capture electron from the TPCT substrate, and it presents the shortest adsorption distance between NH3 and TPCT-B through the B–N bonding. It means that the TPCT-B materials have great potential in the NH3 gas sensing area. This work provides insightful understanding in the design and development of PC-based materials used as gas sensing materials.

Doping engineering in MoS2 as the cathode-host in lithium‑sulfur batteries: A first principles investigation

The practical application of lithium‑sulfur batteries is hindered by the dissolution of lithium polysulfides, causing a reduction in coulombic efficiency and cyclic performance, known as the shuttle effect. Addressing this requires identifying suitable anchoring materials. Metal sulfides, particularly two-dimensional structures like MoS2, emerge as promising candidates for anchoring cathode hosts in lithium‑sulfur batteries. Their attributes include sufficient adsorption energy toward polysulfides and commendable catalytic activity compared to carbon electrodes. However, their limited electrical conductivity poses a significant obstacle to efficient electron flow. In this study, employing density functional theory (DFT), we elucidate strategies for enhancing the electrical conductivity and anchoring capabilities of the basal plane of MoS2 by introducing impurities at S and Mo sites. Our investigation encompasses a range of metal dopants, including V, Ni, Co, Mn, and Fe, and non-metal atoms such as Se and P in combination with vacancies. Through meticulous examination of formation energies and induced electrical conductivity, certain dopants, both in isolation and co-doping configurations, have been identified for further scrutiny. Our findings reveal that P and V dopants exhibit low formation energies within the MoS2 structure while they improve the electrical conductivity compared to other dopants. Additionally, they demonstrate superior adsorption energies required to immobilize lithium polysulfide species effectively. Notably, the synergistic effects observed in co-doped PV-MoS2 samples markedly enhance the binding energy of Li2Sn species on the MoS2 monolayer which is supported by the ICHOP values. This dual-doping approach also facilitates the conversion of polysulfides to final products and has the low energy barrier of Li2S decomposition that accelerates the kinetics of lithium‑sulfur batteries during the charge and discharge process. Overall, our research provides valuable insights into optimizing the electrical and anchoring properties of MoS2 for enhanced performance in lithium‑sulfur batteries.

Eco-friendly cobalt-doped carbon quantum dots for spectrofluorometric determination of pregabalin in pharmaceutical capsules

The misuse of pregabalin has become a significant issue over the last decade. Consequently, there is a growing demand for a sensitive and selective method for its determination. In this study, an eco-friendly cobalt-doped carbon quantum dots (CQDs) have been fabricated and applied as nanoprobes for the fluorometric determination of pregabalin. The CQDs were synthesized through mixed doping with non-metallic atoms such as nitrogen and sulfur, and a metal ion, cobaltous ion, via a microwave-assisted method in just 1.5 min. The synthesized Co-NS-CQDs exhibited advantageous characteristics, including rapid response times, compatibility with various pH levels, exceptional detection limits, high sensitivity, and excellent selectivity. The Co-NS-CQDs exhibited a high quantum yield (55 %) relative to NS-CQDs (38 %), with blue emissive light at 438 nm. The assessment of pregabalin was based on its enhancement effect on the native fluorescence intensity of CQDs. The proposed method had a good linearity over the range of 25–250 µg/mL, with a limit of detection of 4.17 µg/mL and a limit of quantitation of 12.63 µg/mL, respectively. The prepared NS-CQDs have been successfully applied for the pregabalin determination in pharmaceutical capsules, with excellent % recovery (98–102 %). The greenness of the developed method has been investigated using different greenness metrics, in comparison with the reported RP HPLC method. The greenness characteristics of the method originated from the synthesis of CQDs, utilizing sustainable, readily available, and cost-effective starting materials.