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1.
Molecules ; 29(16)2024 Aug 19.
Artículo en Inglés | MEDLINE | ID: mdl-39202992

RESUMEN

Transition metal oxides (TMOs) are important anode materials in sodium-ion batteries (SIBs) due to their high theoretical capacities, abundant resources, and cost-effectiveness. However, issues such as the low conductivity and large volume variation of TMO bulk materials during the cycling process result in poor electrochemical performance. Nanosizing and compositing with carbon materials are two effective strategies to overcome these issues. In this study, spherical MnFe2O4@xC nanocomposites composed of MnFe2O4 inner cores and tunable carbon shell thicknesses were successfully prepared and utilized as anode materials for SIBs. It was found that the property of the carbon shell plays a crucial role in tuning the electrochemical performance of MnFe2O4@xC nanocomposites and an appropriate carbon shell thickness (content) leads to the optimal battery performance. Thus, compared to MnFe2O4@1C and MnFe2O4@8C, MnFe2O4@4C nanocomposite exhibits optimal electrochemical performance by releasing a reversible specific capacity of around 308 mAh·g-1 at 0.1 A·g-1 with 93% capacity retention after 100 cycles, 250 mAh·g-1 at 1.0 A g-1 with 73% capacity retention after 300 cycles in a half cell, and around 111 mAh·g-1 at 1.0 C when coupled with a Na3V2(PO4)3 (NVP) cathode in a full SIB cell.

2.
Nanomaterials (Basel) ; 14(13)2024 Jun 21.
Artículo en Inglés | MEDLINE | ID: mdl-38998669

RESUMEN

Semiconductor nanomaterials have emerged as a significant factor in the advancement of tumor immunotherapy. This review discusses the potential of transition metal oxide (TMO) nanomaterials in the realm of anti-tumor immune modulation. These binary inorganic semiconductor compounds possess high electron mobility, extended ductility, and strong stability. Apart from being primary thermistor materials, they also serve as potent agents in enhancing the anti-tumor immunity cycle. The diverse metal oxidation states of TMOs result in a range of electronic properties, from metallicity to wide-bandgap insulating behavior. Notably, titanium oxide, manganese oxide, iron oxide, zinc oxide, and copper oxide have garnered interest due to their presence in tumor tissues and potential therapeutic implications. These nanoparticles (NPs) kickstart the tumor immunity cycle by inducing immunogenic cell death (ICD), prompting the release of ICD and tumor-associated antigens (TAAs) and working in conjunction with various therapies to trigger dendritic cell (DC) maturation, T cell response, and infiltration. Furthermore, they can alter the tumor microenvironment (TME) by reprogramming immunosuppressive tumor-associated macrophages into an inflammatory state, thereby impeding tumor growth. This review aims to bring attention to the research community regarding the diversity and significance of TMOs in the tumor immunity cycle, while also underscoring the potential and challenges associated with using TMOs in tumor immunotherapy.

3.
Nano Lett ; 24(11): 3331-3338, 2024 Mar 20.
Artículo en Inglés | MEDLINE | ID: mdl-38457459

RESUMEN

1T-MoS2 has become an ideal anode for sodium-ion batteries (SIBs). However, the metastable feature of 1T-MoS2 makes it difficult to directly synthesize under normal conditions. In addition, it easily transforms into 2H phase via restacking, resulting in inferior electrochemical performance. Herein, the electron configuration of Mo 4d orbitals is modulated and the stable 1T-MoS2 is constructed by nickel (Ni) introduction (1T-Ni-MoS2). The original electron configuration of Mo 4d orbitals is changed via the electron injection by Ni, which triggers the phase transition from 2H to 1T phase, thus improving the electrical conductivity and accelerating the redox kinetics of the material. Consequently, 1T-Ni-MoS2 exhibits superior rate capability (266.8 mAh g-1 at 10 A g-1) and excellent cycle life (358.7 mAh g-1 at 1 A g-1 after 350 cycles). In addition, the assembled Na3V2(PO4)3/C||1T-Ni-MoS2 full cells deliver excellent electrochemical properties and show great prospects in energy storage devices.

4.
Micromachines (Basel) ; 15(2)2024 Feb 11.
Artículo en Inglés | MEDLINE | ID: mdl-38398992

RESUMEN

This is the fourth part of a study presenting a miniature, combustion-type gas sensor (dubbed GMOS) based on a novel thermal sensor (dubbed TMOS). The TMOS is a micromachined CMOS-SOI transistor, which acts as the sensing element and is integrated with a catalytic reaction plate, where ignition of the gas takes place. The GMOS measures the temperature change due to a combustion exothermic reaction. The controlling parameters of the sensor are the ignition temperature applied to the catalytic layer and the increased temperature of the hotplate due to the released power of the combustion reaction. The solid-state device applies electrical parameters, which are related to the thermal parameters. The heating is applied by Joule heating with a resistor underneath the catalytic layer while the signal is monitored by the change in voltage of the TMOS sensor. Voltage, like temperature, is an intensive parameter, and one always measures changes in such parameters relative to a reference point. The reference point for both parameters (temperature and voltage) is the blind sensor, without any catalytic layer and hence where no reaction takes place. The present paper focuses on the study of the effect of humidity upon performance. In real life, the sensors are exposed to environmental parameters, where humidity plays a significant role. Humidity is high in storage rooms of fruits and vegetables, in refrigerators, in silos, in fields as well as in homes and cars. This study is significant and innovative since it extends our understanding of the performance of the GMOS, as well as pellistor sensors in general, in the presence of humidity. The three main challenges in simulating the performance are (i) how to define the operating temperature based on the input parameters of the heater voltage in the presence of humidity; (ii) how to measure the dynamics of the temperature increase during cyclic operation at a given duty cycle; and (iii) how to model the correlation between the operating temperature and the sensing response in the presence of humidity. Due to the complexity of the 3D analysis of packaged GMOS, and the many aspects of humidity simultanoesuly affecting performane, advanced simulation software is applied, incorporating computational fluid dynamics (CFD). The simulation and experimental data of this study show that the GMOS sensor can operate in the presence of high humidity.

5.
Talanta ; 269: 125412, 2024 Mar 01.
Artículo en Inglés | MEDLINE | ID: mdl-37984234

RESUMEN

A "signal-on" electrochemiluminescence (ECL) immunosensor has been proposed for detecting carbohydrate antigen 153 (CA153) based on the dual MOFs sandwich strategy. The conductive and porous substrate consisting of 1T-MoS2 and two-dimensional conductive metal-organic framework (MOF, Ni-HAB) was anchored onto the glassy carbon electrode (GCE) to label the capture antibody (Ab1), and the luminescence-functionalized MOF (Ru(bpy)32+@UiO-66-NH2) was utilized to immobilize the detection second antibody (Ab2) to construct a "signal-on" responsive sandwich-type electrochemiluminescence immunoassay. Meanwhile, tripropylamine (TPA) acts as the co-reactant and provides a luminescence system for Ru(bpy)32+@UiO-66-NH2. The luminescence-functionalized MOFs showed excellent ECL activity owing to the tunable structure of MOFs. The remarkable enhancement in ECL intensity was obtained by the immunoreaction of antigen and antibody. Under the optimized conditions, the biosensor exhibited a detection limit of 0.0001 U mL-1 (S/N = 3) with a wide range from 0.001 to 50 U mL-1. The proposed ECL immunosensor was applicable for detecting human serum samples with a recovery of 99.83 ∼ 101 % (RSD < 5 %). This work demonstrates that the advantage of multifunctional MOFs could be applied to construct highly selective ECL immunosensor, and it may facilitate the diagnosis of breast cancer in clinics.


Asunto(s)
Técnicas Biosensibles , Nanopartículas del Metal , Estructuras Metalorgánicas , Compuestos Organometálicos , Humanos , Molibdeno , Inmunoensayo/métodos , Técnicas Biosensibles/métodos , Estructuras Metalorgánicas/química , Biomarcadores de Tumor , Compuestos Organometálicos/química , Anticuerpos , Mediciones Luminiscentes/métodos , Técnicas Electroquímicas/métodos , Límite de Detección , Nanopartículas del Metal/química
6.
Artículo en Inglés | MEDLINE | ID: mdl-37878782

RESUMEN

Molybdenum disulfide (MoS2) has become a new type of microwave absorption (MA) material due to the abundant functional groups and defects, high polarization effect, and controllable structural design. However, the development of MoS2 has been limited by its inherently low conductance losses and imperfect impedance matching. This study employs ammonium ion (NH4+) intercalation as a phase manipulation strategy to enhance dielectric loss and form heterogeneous structures by incorporating highly conductive 1T phase into the 2H-MoS2 crystal phase. Additionally, the implementation of CTAB as a soft template agent for constructing layered three-dimensional microsphere structures improves impedance matching. The experimental findings demonstrate that the MA performance of MoS2 can be effectively regulated by controlling the 1T phase content and morphological structure design. It is worth noting that A-MoS2-2 possesses excellent multifrequency absorption capability. A-MoS2-2 has a minimum reflection loss (RL) of -53 dB at a coating thickness of 1.99 mm and an effective absorption bandwidth (EAB) of 5.6 GHz at a thinner coating thickness of 1.77 mm. This work improves the MA properties of MoS2 by introducing metallic phases and unique structural design, which opens up new ideas for the development of MA materials.

7.
Adv Colloid Interface Sci ; 321: 103027, 2023 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-37883847

RESUMEN

Transition metal compounds (TMCs) have the advantages of abundant reserves, low cost, non-toxic and pollution-free, and have attracted wide attention in recent years. With the development of two-dimensional layered materials, a new two-dimensional transition metal carbonitride (MXene) has attracted extensive attention due to its excellent physicochemical properties such as gas selectivity, photocatalytic properties, electromagnetic interference shielding and photothermal properties. They are widely used in gas sensors, oil/water separation, wastewater and waste-oil treatment, cancer treatment, seawater desalination, strain sensors, medical materials and some energy storage materials. In this view, we aim to emphatically summarize MXene with their properties, applications and their wettability regulation in different applications. In addition, the properties of transition metal oxides (TMOs) and other TMCs and their wettability regulation applications are also discussed.

8.
Bioelectrochemistry ; 154: 108541, 2023 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-37579553

RESUMEN

MiRNA-155 is a typical biomarker for breast cancer. Since its low concentration in the physiological environment and the limitations of conventional miRNA detection methods like Northern imprinting and RT-qPCR, convenient, real-time, and rapid detection methods are urgently needed. In this work, an electrochemical biosensor was constructed based on the flower-like MoSe2@1T-MoS2 heterojunction electrode material and specific RNA recognition probes, which can realize the rapid determination of miRNA-155 content with a wide detection range from 1 fM to 1 nM and a limit of detection (LOD) as low as 0.34 fM. Furthermore, the contents of miRNA-155 in blood samples of tumor-bearing mice and normal mice were measured as 724.93 pM and 21.42 pM, respectively by this biosensor, demonstrating its strong identification ability and miRNA-155 can be regarded as an ideal diagnostic marker. On this basis, a portable sensor platform was designed for on-site detection simulation and showed good recovery efficiency from 95.80% to 98.69%. Meanwhile, compared with the standard detection method RT-qPCR, the accuracy and reliability of the biosensor were verified, indicating that the biosensor has the potential to provide point-of-care testing (POCT) for the early diagnosis of breast cancer.


Asunto(s)
Técnicas Biosensibles , MicroARNs , Neoplasias , Animales , Ratones , Molibdeno/química , Reproducibilidad de los Resultados , Técnicas Electroquímicas/métodos , MicroARNs/genética , Límite de Detección , Biomarcadores de Tumor/análisis , Técnicas Biosensibles/métodos
9.
Micromachines (Basel) ; 14(5)2023 Apr 29.
Artículo en Inglés | MEDLINE | ID: mdl-37241598

RESUMEN

This study presents an original approach on how to generate a radiator with an emissivity less than one by using a conventional blackbody and a screen with a defined area density of holes. This is needed for the calibration of infrared (IR) radiometry, which is a very useful form of temperature measurement in industrial, scientific, and medical applications. One of the major sources of errors in IR radiometry is the emissivity of the surface being measured. Emissivity is a physically well-defined parameter, but in real experiments, it may be influenced by many factors: surface texture, spectral properties, oxidation, and aging of surfaces. While commercial blackbodies are prevalent, the much-needed grey bodies with a known emissivity are unavailable. This work describes a methodology for how to calibrate radiometers in the lab or in the factory or FAB using the "screen approach" and a novel thermal sensor dubbed Digital TMOS. The fundamental physics required to appreciate the reported methodology is reviewed. The linearity in emissivity of the Digital TMOS is demonstrated. The study describes in detail how to obtain the perforated screen as well as how to do the calibration.

10.
Ultrason Sonochem ; 95: 106381, 2023 May.
Artículo en Inglés | MEDLINE | ID: mdl-37004414

RESUMEN

The photocatalytic degradation of methylene blue is a straightforward and cost-effective solution for water decontamination. Although many materials have been reported so far for this purpose, the proposed solutions inflicted high fabrication costs and low efficiencies. Here, we report on the synthesis of tetragonal (1T) and hexagonal (2H) mixed molybdenum disulfide (MoS2) heterostructures for an improved photocatalytic degradation efficiency by means of a single-step chemical vapor deposition (CVD) technique. We demonstrate that the 1T-MoS2/2H-MoS2 heterostructures exhibited a narrow bandgap âˆ¼ 1.7 eV, and a very low reflectance (<5%) under visible-light, owing to their particular vertical micro-flower-like structure. We exfoliated the CVD-synthesised 1T-MoS2/2H-MoS2 films to assess their photodegradation properties towards the standard methylene blue dye. Our results showed that the photo-degradation rate-constant of the 1T-MoS2/2H-MoS2 heterostructures is much greater under UV excitation (i.e., 12.5 × 10-3 min-1) than under visible light illumination (i.e., 9.2 × 10-3 min-1). Our findings suggested that the intermixing of the conductive 1T-MoS2 with the semi-conducting 2H-MoS2 phases favors the photogeneration of electron-hole pairs. More importantly, it promotes a higher efficient charge transfer, which accelerates the methylene blue photodegradation process.

11.
Small ; 19(21): e2207378, 2023 May.
Artículo en Inglés | MEDLINE | ID: mdl-36871152

RESUMEN

Uranium is a key element in the preparation of nuclear fuel. An electrochemical uranium extraction technique is proposed to achieve high efficiency uranium extraction performance through HER catalyst. However, it is still a challenge to design and develop a high-performance hydrogen evolution reaction (HER) catalyst for rapid extraction and recovery of uranium from seawater. Herein, a bi-functional Co, Al modified 1T-MoS2 /reduced graphene oxide (CA-1T-MoS2 /rGO) catalyst, showing a good HER performance with a HER overpotential of 466 mV at 10 mA cm-2 in simulated seawater, is first developed. Benefiting from the high HER performance of CA-1T-MoS2 /rGO, efficient uranium extraction is achieved with a uranium extraction capacity of 1990 mg g-1 in simulated seawater without post-treatment, exhibiting a good reusability. The results of experiments and density functional theory (DFT) show that a high uranium extraction and recovery capability is attributed to the synergy effect of the improved HER performance and the strong adsorption capacity between U and OH*. This work provides a new strategy for the design and preparation of bi-functional catalysts with high HER performance and uranium extraction and recovery capabilities in seawater.

12.
J Colloid Interface Sci ; 641: 166-175, 2023 Jul.
Artículo en Inglés | MEDLINE | ID: mdl-36933465

RESUMEN

Uniform distribution of electrochemically active transition metal compounds on carbon cloth can effective improve their hydrogen evolution reaction (HER) performance, however, harsh chemical treatment of carbon substrates is always unavoidable during this process. Herein, a hydrogen protonated polyamino perylene bisimide (HAPBI) was used as interface active agent for the in situ growth of rhenium (Re) doped MoS2 nanosheets on carbon cloth (Re-MoS2/CC). HAPBI contains a large conjugated core and multiple cationic groups and has been shown to be an effective graphene dispersant. It endowed the carbon cloth excellent hydrophilicity through simple noncovalent functionalization and, meanwhile, provided sufficient active sites to anchor MoO42- and ReO4- via electrostatic interaction. Uniform and stable Re-MoS2/CC composites were facilely obtained by immersing carbon cloth in HAPBI solution followed by hydrothermal treatment in the precursor solution. The doping of Re induced the formation of 1 T phase MoS2, which reached about 40% in the mixture with 2H phase MoS2. Electrochemical measurements showed an overpotential of 183 mV at a current density of 10 mA cm-2 in 0.5 mol L-1 H2SO4 when the molar ratio of Re to Mo is 1:100. This strategy can be further extended to construct other electrocatalysts that using graphene, carbon nanotubes, etc. as conductive additives.

13.
Chemphyschem ; 24(12): e202300072, 2023 Jun 15.
Artículo en Inglés | MEDLINE | ID: mdl-36941222

RESUMEN

Herein, we evaluate the CO2 capture ability on the transition metal-modified 1T'-MoS2 monolayers (TM@1T'-MoS2 , TM represents a transition metal atom from 3d to 4d except Y, Tc and Cd) under different external electric fields via first-principles calculations. As the screened results revealed that Mo@1T'-MoS2 , Cu@1T'-MoS2 and Sc@1T'-MoS2 monolayers possess higher sensitivity for electric field than pristine 1T'-MoS2 monolayer. Among the above candidates, Mo@1T'-MoS2 and Cu@1T'-MoS2 monolayers only require the electric field strength of 0.002 a.u. to reversibly capture CO2 and can absorb up to four CO2 molecules with the electric field of 0.004 a.u. Furthermore, Mo@1T'-MoS2 can selectively capture CO2 molecule from the mixture of CH4 and CO2 . Our findings not only provide useful insights that the synergistic effect of electric field and transition metal doping is beneficial for CO2 capture and separation, but also guide the application of 1T'-MoS2 in the field of gas capture.


Asunto(s)
Dióxido de Carbono , Molibdeno , Electricidad
14.
Micromachines (Basel) ; 14(2)2023 Jan 20.
Artículo en Inglés | MEDLINE | ID: mdl-36837969

RESUMEN

This is the third part of the paper presenting a miniature, combustion-type gas sensor (dubbed GMOS) based on a novel thermal sensor (dubbed TMOS). The TMOS is a micromachined CMOS-SOI transistor, which acts as the sensing element and is integrated with a catalytic reaction plate, where ignition of the gas takes place. The first part was focused on the chemical and technological aspects of the sensor. In Part 2, the emphasis was on the physical aspects of the reaction micro-hot plate on which the catalytic layer is deposited. The present study focuses on applying several advanced simulation tools, which extend our understanding of the GMOS performance, as well as pellistor sensors in general. The three main challenges in simulating the performance are: (i) how to define the operating temperature based on the input parameters; (ii) how to measure the dynamics of the temperature increase during cyclic operation at a given duty cycle; (iii) how to model the correlation between the operating temperature and the sensing response. The simulated and analytical models and measured results are shown to be in good agreement.

15.
Artículo en Inglés | MEDLINE | ID: mdl-36780328

RESUMEN

Rational design of functional material interfaces with well-defined physico-chemical-driven forces is crucial for achieving highly efficient interfacial chemical reaction dynamics for resource recovery. Herein, via an interfacial structure engineering strategy, precious metal (PM) coordination-active pyridine groups have been successfully covalently integrated into ultrathin 1T-MoS2 (Py-MoS2). The constructed Py-MoS2 shows highly selective interfacial coordination bonding-assisted redox (ICBAR) functionality toward PM recycling. Py-MoS2 shows state-of-the-art high recovery selectivity toward Au3+ and Pd4+ within 13 metal cation mixture solutions. The related recycling capacity reaches up to 3343.00 and 2330.74 mg/g for Au3+ and Pd4+, respectively. More importantly, above 90% recovery efficiencies have been achieved in representative PMs containing electronic solid waste leachate, such as computer processing units (CPU) and spent catalysts. The ICBAR mechanism developed here paves the way for interface engineering of the well-documented functional materials toward highly efficient PM recovery.

16.
Chem Asian J ; 18(5): e202201258, 2023 Mar 01.
Artículo en Inglés | MEDLINE | ID: mdl-36696052

RESUMEN

In recent years, transition metal sulfides have been widely studied in the context of their use as electrocatalysts. The electrocatalytic propensity of the classical semiconductor MoS2 , which exists in the 1T and 2H phase structures, has attracted extensive attention. Therefore, the synthesis of highly active and stable MoS2 -based catalysts has become the goal of many research efforts. We recently developed a method that can be utilized to prepare the MoS2 /MoO3 heterojunction in a phase-controlled manner. 1T-MoS2 phase enriched MoS2 /MoO3 heterojunction can be generated using a simple hydrothermal and acid treatment sequence and that the heterojunction has a unique three-dimensional structure, large active surface area, and therefore achieve a low overpotential and high catalytic current density, as well as long-term stability for the hydrogen evolution reaction.

17.
J Colloid Interface Sci ; 630(Pt B): 426-435, 2023 Jan 15.
Artículo en Inglés | MEDLINE | ID: mdl-36334479

RESUMEN

Pure phase MoS2 has low conductivity, but with high theoretical specific capacity, and WS2 possesses a high intrinsic conductivity, but suffer from rapid capacity fading. Predictably, the combination of these two transition metal sulfide compounds can complement each other and improve electrochemical performance comprehensively. Whereas, bimetallic phase sulfide of MoS2 and WS2 composites have not been researched in SIBs. In this paper, 1T metallic phase MoS2 and WS2 vertically growth on flexible carbon cloth (CC) surface (1T-MoS2@WS2@CC) by a simple hydrothermal method. The electrochemical performance was improved by heterojunction synergistic effect and the enhanced interlayers of the composite material. Specifically, the superelevation reversible capacity of 529.4 mAh/g can be obtained even after 100 cycles at the current density of 100 mA g-1, and the 259.2 mAh/g capacity can be maintained even at high current density of 1000 mA g-1 after 60 cycles. Besides, the designed 1T-MoS2@WS2@CC composite material has excellent rate performance and cycle stability which are guarantee for battery core performance. Thus, there is every reason to believe that the advanced 1T-MoS2@WS2@CC electrode material has great potential in the future high performance energy storage devices.

18.
Environ Sci Pollut Res Int ; 30(5): 11811-11822, 2023 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-36098912

RESUMEN

Developing efficient and cost-effective non-noble metal catalysts for the reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) is of great importance. Herein, Co-promoted 1T-MoS2 nanoflowers were synthesized via a one-step hydrothermal method. The influence of Co content on the structure and catalytic performance of 1T-MoS2 was studied in detail. It was found that Co doping not only enhanced the electronic conductivity but also increased the hydrogen adsorption ability of 1T-MoS2. Meanwhile, the highest activity was achieved due to the synergy effect of Co-Mo-S and CoS2 active phase. In the catalytic reduction of 4-NP, the reaction rate constant of Co/1T-MoS2-0.3 was as high as 0.908 min-1 and the catalyst exhibited excellent stability after recycling five times. The present work provides new insights for the rational design of highly efficient metal-doped MoS2 catalysts towards 4-NP reduction in wastewater.


Asunto(s)
Molibdeno , Nitrofenoles , Adsorción , Antifúngicos
19.
Small ; 19(4): e2205736, 2023 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-36420945

RESUMEN

Metal phase molybdenum disulfide (1T-MoS2 ) is considered a promising electrocatalyst for hydrogen evolution reaction (HER) due to its activated basal and superior electrical conductivity. Here, a one-step solvothermal route is developed to prepare 1T-MoS2 with expanded layer spacing through the derivatization of a Mo-based organic framework (Mo-MOFs). Benefiting from N,N-dimethylformamide oxide as external stress, the interplanar spacing of (002) of the MoS2 catalyst is extended to 10.87 Å, which represents the largest one for the 1T-MoS2 catalyst prepared by the bottom-up approach. Theoretical calculations reveal that the expanded crystal planes alter the electronic structure of 1T-MoS2 , lower the adsorption-desorption potentials of protons, and thus, trigger efficient catalytic activity for HER. The optimal 1T-MoS2 catalyst exhibits an overpotential of 98 mV at 10 mA cm-2 for HER, corresponding to a Tafel slope of 52 mV dec-1 . This Mo-MOFs-derived strategy provides a potential way to design high-performance catalysts by adjusting the layer spacing of 2D materials.

20.
Int J Mol Sci ; 23(24)2022 Dec 09.
Artículo en Inglés | MEDLINE | ID: mdl-36555250

RESUMEN

The main challenge in lithium sulphur (Li-S) batteries is the shuttling of lithium polysulphides (LiPSs) caused by the rapid LiPSs migration to the anode and the slow reaction kinetics in the chain of LiPSs conversion. In this study, we explore 1T-MoS2 as a cathode host for Li-S batteries by examining the affinity of 1T-MoS2 substrates (pristine 1T-MoS2, defected 1T-MoS2 with one and two S vacancies) toward LiPSs and their electrocatalytic effects. Density functional theory (DFT) simulations are used to determine the adsorption energy of LiPSs to these substrates, the Gibbs free energy profiles for the reaction chain, and the preferred pathways and activation energies for the slow reaction stage from Li2S4 to Li2S. The obtained information highlights the potential benefit of a combination of 1T-MoS2 regions, without or with one and two sulphur vacancies, for an improved Li-S battery performance. The recommendation is implemented in a Li-S battery with areas of pristine 1T-MoS2 and some proportion of one and two S vacancies, exhibiting a capacity of 1190 mAh/g at 0.1C, with 97% capacity retention after 60 cycles in a schedule of different C-rates from 0.1C to 2C and back to 0.1C.


Asunto(s)
Litio , Molibdeno , Adsorción , Electrodos , Azufre
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