Application Of Materials Research Articles

Application of PACz-Based Self-Assembled Monolayer Materials in Efficient Perovskite Solar Cells.

Due to the advantages of low interface resistance, high work function, and high stability, PACz family materials have developed rapidly in p-i-n structure perovskite solar cells (PSCs) in recent years. Numerous studies have shown that PSCs prepared on the basis of PACz family materials or their derivatives as hole transport layers (HTLs) generally exhibit superior performance compared to PSCs prepared on the basis of organic HTL PTAA and inorganic HTL NiOx, especially in terms of stability, demonstrating unparalleled charm. Since the application of PACz-like molecule V1036 as a HTL in PSCs in 2018, research reports on high-performance PSCs based on the PACz family HTL have been widely disseminated. Currently, PSCs based on the PACz HTL exhibit a world record value of 26.7% power conversion efficiency (PCE), breaking the long-standing world record held by n-i-p-structured PSCs, indicating its great potential for application in PSCs. The main problem with using PACz as a HTL is that it exhibits poor wettability toward perovskite precursor solutions, is sensitive to the thickness of the HTL and the roughness of the substrate, has poor thermal stability, and lacks preparation methods, making it difficult to achieve large-area device fabrication. This review summarizes the outstanding achievements of PACz to date, describes the mechanism and unique properties of PACz in PSCs, and looks forward to the future development prospects of PACz.

Comparative enhancement of H+ and OH− treatment on electromagnetic interference shielding in aligned and compact Ti3C2Tx MXene film

Abstract The pressing demand for ultrathin and flexible shields to counter electromagnetic interference (EMI) has sparked interest in Ti3C2Tx MXene materials due to their exceptional electrical conductivity, tunable surface chemistry, and layered structure. However, pure Ti3C2Tx MXene films often lack the mechanical properties required for practical engineering applications, and traditional reinforcement methods tend to reduce electrical conductivity. This work demonstrates an effective strategy to enhance the alignment and densely packed layered structure of Ti3C2Tx MXene films by regulating the acidity and alkalinity of Ti3C2Tx MXene aqueous solutions. This approach simultaneously improves mechanical strength and electromagnetic interference shielding effectiveness (EMI SE). Compared with original Ti3C2Tx MXene films, MXene films modified with ammonia solution (NH3·H2O) via OH− show a significant improvement in tensile strength (27.7 ± 1.9 MPa). Meanwhile, MXene films treated with hydrochloric acid (HCl) via H+ reach an even higher tensile strength of 39 ± 1.5 MPa. Moreover, the EMI SE values of the treated MXene films increase significantly, each reaching 66.2 and 58.4 dB. The maximum improvements in EMI SE values for the acid- and alkali-treated samples are 17.9% and 4%, respectively. In conclusion, the simultaneous enhancement of mechanical strength and EMI shielding efficacy highlights the potential of acid- and alkali-treated Ti3C2Tx MXene films for applications in ultrathin and flexible EMI shielding materials. Graphical abstract

Macroscale Superlubrication Achieved with Shear-Thinning Semisolid Lubricants.

Macrosuperlubric materials are pivotal for reducing friction and wear in engineering applications. However, current solid superlubricants require intricate fabrication and specific conditions (e.g., vacuum or inert atmospheres), while liquid superlubricants are prone to creep, leakage, and corrosion. Here, a novel semisolid subnanometer nanowire (SNW) superlubrication material based on the shear-thinning effect is introduced to overcome these challenges. The SNWs achieve an exceptionally low friction coefficient (0.008-0.009) with silicon nitride (Si3N4) and polytetrafluoroethylene (PTFE) tribo-pairs, demonstrating a brief running-in period (≈39 s) and stable superlubrication over extended friction (12 h, >120000 cycles). The combination of the shear-thinning network structure mechanism, the adsorption membrane mechanism, and hydrodynamic effects provides a synergistic effect, playing a crucial role in achieving superlubricity. Additionally, SNWs can be combined with various base oils to create semisolid gel lubricants with superlubricating properties. This innovative approach addresses the limitations of current superlubrication systems and introduces a new category of semisolid gel lubricants, significantly expanding the applications of superlubrication materials.

Application and progress of bio-derived materials in bladder regeneration and repair

To summarize the research progress of bio-derived materials used for bladder regeneration and repair. The recent domestic and foreign sutudies on bio-derived materials used for bladder regeneration and repair, including classification, morphology optimization process, tissue regeneration strategies, and relevant clinical trials, were summarized and analyzed. Numerous types of bio-derived materials are employed in bladder regeneration and repair, characterized by their low immunogenicity and high inducible activity. Surface modification, gelation, and other morphology optimization process have significantly broadened the application scope of bio-derived materials. These advancements have effectively addressed complications, such as perforation and urolith formation, that may arise during bladder regeneration and repair. The strategy of tissue regeneration utilizing bio-derived materials, targeting the regeneration of bladder epithelium, smooth muscle, blood vessels, and nerves, offers a novel approach to achieving functional regeneration of bladder. Bio-derived materials show great promise for use in bladder regeneration and repair, yet the results from clinical trials with these materials have been less than satisfactory. Bio-derived materials are widely used in bladder regeneration and repair due to the good biocompatibility, low immunogenicity, and degradable properties, yet face a series of problems, and there are no commercialized bladder tissue engineering grafts used in clinical treatment.

Environmental Conservation by Using Recycled Aggregates: Enhancing Sustainability in Road Construction

Every day, construction and demolition waste is generated worldwide. As the road business and traffic grow, construction materials have evolved to include more unorthodox features. Road construction and maintenance rely significantly on quarried aggregates, resulting in high resource extraction demands. There is a trend toward employing secondary (recycled) materials rather than primary (virgin) ones to address this. This transformation requires the use of a variety of secondary and tertiary components, including waste byproducts. Numerous studies have been conducted to study and analyze the suitability and practical application of recycled materials in the field. Some recycled materials have better qualities than others, proving satisfactory performance in real-world circumstances. However, concerns about their incorporation persist, based on laboratory research and field observations. These concerns emphasize the necessity for more in-depth research to address potential difficulties. It is claimed that using recycled and tertiary materials in road construction can greatly help to save natural resources. This study predicts the attributes of selected materials, such as gradation, water absorption, maximum dry density, impact value, flakiness, and elongation, to establish their appropriateness for the production of Granular Sub-base (GSB) and Wet Mix Macadam (WMM).

Progress in application of medical absorbable haemostatic materials for haemostasis in orthopaedic surgery

The application progress of medical absorbable haemostatic material (MAHM) in hemostasis during orthoapedic surgery was reviewed, in order to provide reference for clinical hemostasis program. The domestic and foreign literature on the application of MAHM for hemostasis in orthopedic surgery was extensively reviewed and summarized. According to biocompatibility, MAHM can be divided into oxidized cellulose/oxidized regenerated cellulose materials, chitosan and its derivatives materials, starch materials, collagen and gelatin materials, and fibrin glue materials, etc., which can effectively reduce blood loss when used in orthopedic surgery for hemostasis. Each hemostatic material has different coagulation mechanism and suitable population. Oxidized cellulose/oxidized regenerated cellulose, chitosan and its derivatives, starch hemostatic material mainly stops bleeding by stimulating blood vessel contraction and gathering blood cells, which is suitable for people with abnormal coagulation function. Collagen, gelatin and fibrin glue hemostatic materials mainly affect the physiological coagulation mechanism of the human body to stop bleeding, suitable for people with normal coagulation function. Reasonable selection of MAHM can effectively reduce perioperative blood loss and reduce the risk of postoperative complications, but at present, single hemostatic material can not meet clinical needs, and a new composite hemostatic material with higher hemostatic efficiency needs to be developed.

Effect of carbon nanotubes and zinc oxide on electrical and mechanical properties of polyvinyl alcohol matrix composite by electrospinning method.

In this study, polymer composite nanofibers and thin membranes were synthesized using Carbon Nanotubes (CNTs) and Zinc Oxide (ZnO) as fillers in a Polyvinyl Alcohol (PVA) matrix, aiming to evaluate their electrical and mechanical properties. The composite nanofibers and thin membranes were prepared by incorporating different weight ratios of CNTs and ZnO into the PVA matrix using electrospinning and solution casting techniques, respectively. Solutions were prepared by mixing specific weight ratios of PVA, ZnO, and CNTs, followed by magnetic stirring and ultrasonication for homogenization. Electrospinning was performed at 20kV with a syringe-to-collector distance of 14.5cm at flow rate of 2.4ml/hr. The composites were characterized using FTIR spectroscopy and Scanning Electron Microscopy (SEM). The PVA/5%ZnO/0.5%CNT composite exhibited the highest dielectric constant of 10.3 at high frequencies, while PVA/5%CNT showed the highest capacitance of 31.1 pF at 2MHz. The maximum AC conductivity of 2.72 × 10- 7S/m was also observed for the PVA/5%ZnO/0.5%CNT composite. Mechanical testing revealed significant improvements in Young's modulus, stress yield, and load yield, with PVA/5%CNT achieving a Young's modulus of 387.12 MPa and a stress yield of 6.92 MPa. The addition of ZnO and CNT fillers resulted in enhanced electrical and mechanical properties, making these composites suitable for applications in microelectronic devices and packaging materials.

High-Entropy Boride HfZrTiTaMoB: Promising Materials for Solar Selective Absorption Coatings in Photothermal Applications.

High-entropy borides (HEBs), as a category of high-entropy materials, exhibit remarkable thermal stability, a broad compositional range, and finely tuned electronic structures, leading to an excellent functional performance. Despite these advantages, their application in photothermal materials has rarely been reported. Herein, we employ a HEB target with multiple transition-metal elements to develop solar selective absorption coatings (SSACs) with simple and scalable bilayer structures for photothermal applications. The performance of these coatings is enhanced by designing different antireflective layers. The designed SSACs, both stainless steel (SS)/HEB/Al2O3 and SS/HEB/Si3N4, exhibit high absorptivity and low thermal emittance (α/ε = 90.0%/8.6% and 91.6%/8.6% at 82 °C). Thermal stability tests show that the absorbers could withstand annealing at 500 °C for 5 h, while maintaining a good optical performance. Long-term thermal stability tests indicate that the coatings retained good spectral selectivity after annealing at 400 °C for 100 h. Notably, the coatings demonstrate advanced photothermal conversion efficiencies of 88.3% and 89.9%, respectively, at 400 °C under 100 sun. In practical simulated solar irradiation experiments, the absorber achieves temperatures of about 85 °C under 1 sun, surpassing the performance of commercial nonselective absorbing coatings. Additionally, the absorbers maintained a stable photothermal performance through six on-off cycle experiments. In summary, the designed SSACs based on HEBs exhibit excellent optical properties and efficient photothermal conversion at moderate temperatures. This study highlights the significant benefits and potential advancements in solar energy collection offered by HEB-based SSACs.

Synthesis, characterization and dielectric properties evaluation of NiO-Co3O4 nanocomposite

AbstractNanosized materials are increasingly being recognized as inherent components in the development of energy storage devices and other state-of-the-art dielectric applications. In this work, nickel oxide (NiO), cobalt oxide (Co3O4) and NiO–Co3O4 nanocomposites in different compositions (10%, 20%, 30% and 40%) were successfully synthesized through hydrothermal method, optimizing concentrations of the precursors, and X-ray diffraction confirmed single-phase polycrystalline NiO and Co3O4. SEM images showed that distinct morphologies for each material and FTIR spectra reveal Ni–O and Co–O. UV–visible analysis shows a plasmon peak at 307 nm for NiO and excition absorption at 282 nm for Co3O4. NiO–Co3O4 nanocomposites displayed band gaps ranging from 2.37 eV to 2.67 eV. Dielectric properties showed a decrease in εʹ with frequency, attributed to Maxwell–Wagner and hopping models. AC conductivity increased with frequency due to Co3O4 content and oxygen vacancies. The study suggests potential applications in supercapacitors, spintronics, high-frequency devices and ultra-high dielectric materials.

Reduction of oxidative damage caused by Fusarium falciforme and Fusarium foetens in schefflera plants using chitosan nanoparticles loaded with l-proline or indole butyric acid

Abstract Background Root rot, wilt diseases, and rooting processes have been the major factors that constrain schefflera production. This study focuses on the impact of innovative applications of eco-friendly materials like chitosan nanoparticles loaded with l-proline or indole butyric acid to replace traditional chemical fungicides in controlling root rot and wilt diseases, as well as the vegetative propagation success of leafy stem schefflera cuttings. Results Fusarium foeten (strain 1) and Fusarium falciforme (strains 2 and 4) were first identified as root rot and wilt pathogens of schefflera in Egypt based on morphological features and confirmed with molecular analyses. Fusarium foetens (strain 1) and F. falciforme (strain 2) have the most aggressive action, as the infection percentages significantly increased in the pathogenicity test. The disease incidence reached 38.88 and 44.44%, respectively, whereas the disease severity was 18.51 and 26.84%, respectively. Chitosan nanoparticles at a concentration of 25 mg/L were the most effective dose, leading to a significant reduction in disease incidence to 25.00%, disease severity to 4.17%, and playing a vital role in activating plant defense, which correlates well with improved growth characteristics. The novel strategy of L-proline loaded on chitosan nanoparticles (LP-CSNPs) application occupied the first rank at protective influence against root rot and wilt disease-induced oxidative stress, signaling a defensive function that was freelance verified. L-proline loaded on chitosan nanoparticles (LP-CSNPs) at 0.125–0.25 g/L had a significant impact on reducing the incidence and severity of root rot and wilt diseases, as well as improving photosynthetic pigments and free radical scavenging activities, which included strengthening plant defense and further validating the findings from the biochemical trait analysis. The TT biplot graph was an influential statistical tool to study the impacts of treatments on schefflera production and its attributes and to discover the interrelationships among them. Conclusions Applying LP-CSNPs is one of the best techniques to manage schefflera root rot and wilt diseases, since it can be utilized as a growth stimulator and defense activator with sustainable increased efficiency. Graphical Abstract

Template Quality Dependent Conversion Synthesis of Boron Nitride Coated Graphene Hybrid Aerogels for Ultrasensitive and Selective Ammonia Sensing

AbstractRecently, hexagonal boron nitride (h‐BN) nanomaterials, e.g., nanosheets and nanotubes, have been predicted to be effective materials for reversible gas adsorption with high selectivity once charged. However, despite the encouraging theoretical predictions, sensing with h‐BN is difficult to realize experimentally due to its electrically insulating nature stemming from its large band gap. In this research, the controlled synthesis of high surface area hybrid h‐BN/graphene aerogel is reported, using high‐quality graphene as a template, and its application for selective gas sensing. It is discovered for the first time in this system that the difficulty of conversion in template synthesis of h‐BN is positively correlated with the quality of the carbon template, an observation that is verified on both graphene nanosheets and carbon nanotubes. The application of this hybrid material for gas sensing yields ppb level of detection limit and high selectivity for NH3. Through density functional theory calculations, the adsorption energy and charge transfer between NH3 molecules and aerogel are greatly enhanced. Therefore, this innovative approach promises new possibilities for the application of h‐BN in gas sensing, with the potential to play a significant role in gas capture, environmental monitoring, and other related fields.

Focus on synthesis, characterization and applications of low dimensional nanomaterials

Abstract This Editorial summarizes the content of a focus collection on the synthesis, characterization and applications of low dimensional materials. The collection groups original research and review articles providing recent results and prospects in the field, with particular attention on optoelectronic applications, dielectric and magnetic properties, and electrochemical and biological performances.

An Investigation on the High-Temperature Stability and Tribological Properties of Impregnated Graphite

Impregnated graphite is a common material for friction pairs in aeroengine seals, especially at high temperatures. For the convenience of the application of graphite materials in aeroengines, an SRV-4 tribometer and a synchronous thermal analyzer are employed to study the tribological properties and thermal stability of pure, resin-impregnated, metal-impregnated, and phosphate-impregnated graphite against stainless steel from room temperature to 500 °C. The results indicate that impregnations can improve the wear resistance and thermal stability of graphite at high temperatures. Compared with other impregnated graphite materials, the resin-impregnated graphite shows a good friction coefficient and poor wear rate and thermal stability over 300 °C, due to the degradation and oxidation of the resin-and-graphite matrix. The metal- and phosphate-impregnated graphite materials exhibit excellent wear resistance and thermal stability under 500 °C as a result of the protection of the impregnations, while the average friction coefficient of the metal-impregnated graphite is much greater than the phosphate-impregnated graphite, and even reaches 2.14-fold at 300 °C. The wear rates for the graphite impregnated with resin, metal, and phosphate are 235 × 10−7, 7 × 10−7, and 16 × 10−7 mm3N−1m−1 at 500 °C, respectively. Considering all aspects, the phosphate-impregnated graphite exhibits excellent tribological properties and thermal stability.

Development and Characterization of Mikania, Kapok, Wool, Sugarcane, and Pineapple Fiber Reinforced Polyester Composite

ABSTRACTThis study utilizes plant‐derived fibers including Mikania, wool, kapok, sugarcane, and pineapple as strengthening additions to fabricated and tested reinforced polyester mixtures. This study aimed to examine the mechanical qualities and potential applications of these natural materials in boosting the effectiveness of polyester composites. The composites were formed by including natural fibers into a polyester base using a hand lay‐up preparation method. The finished samples received a complete assessment, covering tensile and impact testing as well as SEM analysis. The findings showed that incorporating natural materials like Mikania vines, wool, kapok fuzz, sugarcane fibers, and pineapple leaves had a notably positive effect on the mechanical features of the plastic composites. The tensile strength of the material combined pineapple was particularly high, achieving a maximum stress of 42.4822 N/mm2 and a maximum stretch of 4.27950%. Similarly, that same composite exhibited a maximum stretch of 3.75753% and a maximum stress of 77.4922 N/mm2 during the bending experiment. The substances exhibiting the strongest impact endurance, as determined by the impact assessment, included kapok, Mikania, wool, pineapple, and sugarcane. The kapok provided an impact toughness of 1.2 N m, which was somewhat elevated. This research offers a precious understanding of using natural fibers as strengthening additives in polyester composites, demonstrating their flexible perspective for many uses. The discoveries present hopeful possibilities for additional examination and progression in composite materials, consequently advancing the development of sustainable materials.

Revealing Dinitrogen Activation via Mesoionic Carbenes: A Computational Design with Frustrated Lewis Pairs

Activating dinitrogen under metal‐free conditions remains a significant challenge in chemistry. In this study, we computationally designed a frustrated Lewis pair (FLP) system incorporating a bis(trimethylsilyl)boryl substituent on a mesoionic carbene (MIC) framework. Our models show both kinetic and thermodynamic favorability for dinitrogen activation. Aromaticity enhancement along the potential energy surface (PES) plays a critical role in driving the reaction. This work provides insights into utilizing main‐group elements for dinitrogen activation and offers potential applications in inert molecule activation and optical materials.

First-principles study of the electron and phonon transport properties in monolayer boron monosulfide

Abstract Motivated by the excellent electronic properties of theoretical proposed monolayer boron monosulfides (BS) binary materials, which belong to a light-element member of the group IIIA chalcogenides family, we have investigated the electron and phonon transport properties of three monolayer phases of BS (α, β and γ) using first-principles and Boltzmann transport theory methods. The calculated electronic structures show that α- and β-BS are semiconductors with indirect bandgaps of 4.01 eV and 3.87 eV, respectively, whereas the γ-BS is a semiconductor with a direct bandgap of 2.97 eV. Additionally, due to their light carrier effective masses, superior high carrier mobilities are observed, thus bringing high Seebeck coefficients. We also find that due to the absence of imaginary phonon frequencies, the three monolayer phases of BS show dynamical stability. The phonon group velocity and relaxation time are also calculated to analyze the phonon thermal conductivity. We find that strong phonon scattering makes γ-BS monolayer possess extremely low phonon thermal conductivity (1.2 and 2.7 Wm−1K−1 along the x and y directions at 300 K, respectively), whereas α- and β-BS monolayers show a relatively high phonon thermal conductivity. Therefore, the highest predicted ZT value of 1.7 ( n -type) at 700 K is obtained for monolayer γ-BS along the x direction. However, α- and β-BS monolayers have extremely low ZT values. Our results reveal that the γ-BS monolayer has wider promising applications in high performance thermoelectric material than α- and β-BS monolayers.

Improvement of dispersants on nano carbon black-modified cement paste: performance, microstructure and carbon footprint

The agglomeration of nano carbon black (NCB), driven by its high specific surface energy, limits the fundamental performance of cementitious materials and hinders the broader application of functional cementitious materials in engineering domains. NCB-modified cement (NC) has a low snow-melting efficiency, resulting in high energy consumption and excessive CO2 emissions. Herein, this study innovatively proposed a method of using dispersants to overcome the above issue and systematically introduced the effects of three dispersants, polycarboxylic acid superplasticizer (PCE), tannic acid (TA), and sodium dodecyl sulfate (SDS), on NC. The dispersity of dispersant-NCB suspension was analyzed firstly, and then the performance of fresh paste, mechanical properties, resistivity, snow-melting speed and LCA of NC were explored. Experimental results indicated that, in terms of suspension stability, SDS was the most effective, followed by TA, while PCE exhibited the least efficacy. Furthermore, all three dispersants improved the fluidity of NC to varying degrees. However, PCE and TA demonstrated a retardation effect on the setting time, whereas SDS facilitated a reduction in the setting time of NC. From the point of view of mechanical properties, the use of these dispersants not only augmented the mechanical strength of the NC but also decreased its electrical resistivity. The uniform dispersion of SDS at the microstructural level of NCB had also been found. When the PCE content is 0.2%, TA content is 0.4%, and SDS content is 0.4%, the mechanical strength and resistivity of NC were the best. NC with dispersant TA melted snow three times faster than the control group, reducing snow-melting energy consumption. Moreover, LCA analysis showed that the addition of dispersants also reduced carbon emissions.

Light-Triggered Droplet Gating Strategy Based on Janus Membrane Fabricated by Femtosecond Laser.

The characteristics of the directed transport of liquids based on Janus membranes play a crucial role in practical applications in energy, materials, physics, chemistry, medicine, biology, and other fields. Although extensive progress has been made, it is still difficult to realize the accurate controllability of liquid directional transmembrane transport. The current gating strategies for the directed transport of liquids based on Janus membranes still have some limitations: (a) using magnetic fluid may cause contamination due to the addition of new substances and (b) utilizing hydrophobicity/hydrophilicity conversion of titanium dioxide requires a long switching time (over 30 min). Herein, a strategy is proposed to precisely control liquid directional transport by altering the wettability of droplets on Janus films prepared by a femtosecond laser through photothermal effects. Infrared laser irradiation on Janus film coated with CNTs can effectively convert light energy into thermal energy, rapidly increase the surface temperature of Janus film, and change the wettability of the liquid on the film. Liquid transmembrane directional transport can be achieved within a few seconds without contaminating the transported liquid. The proposed gating strategy can enable the application of Janus membranes in various scenarios such as microchemical reactions, biological cell culture, and interface self-propulsion.

HYPERCONTENT DEVELOPMENT TRAINING FOR RICH AND RENEWABLE LEARNING RESOURCES AT STATE SENIOR HIGH SCHOOL 1 DRIYOREJO, GRESIK

This community service activity aims to provide Hypercontent Development Training for Rich and Renewable Learning Resources. at SMA Negeri 1 Driyorejo, Gresik as a good researcher for teachers. Specifically, this activity aims to Bind Interaction in Learning at SMA Negeri 1 Driyorejo, Gresik smoothly and in accordance with the even semester period of the 2023-2024 academic year. The methods used in this PPM activity include lectures or counseling containing the delivery of information for general and theoretical materials, in this case the material (1) Application of Hypercontent Development Training for Rich and Renewable Learning Resources, (2) Excavation Hypercontent Development Training for Rich and Renewable Learning Resources. The PPM activities that have been implemented have run smoothly in accordance with the expected goals of this program, and have obtained good results. The lecturers who presented received knowledge sharing on how to practice Hypercontent Development Training for Rich and Renewable Learning Resources at SMA Negeri 1 Driyorejo, Gresik. The high school teachers received additional knowledge about Hypercontent Development Training for Learning Resources. The Hypercontent Development Training Program for Learning Resources in addition to receiving positive responses from teachers of SMA Negeri 1 Driyorejo, Gresik, also received responses from supervisors in the Driyorejo District Education Office Branch, Gresik Regency. The training participants hope that the Hypercontent Development Training for Learning Resources can be continued in the future considering the benefits of this program. Furthermore, the institutional cooperation that has been well established between UNIPA Postgraduate School, especially the Department of Educational Technology with the Driyorejo District Education Office Branch, Gresik Regency is expected to continue in the future as part of the Tri Dharma of Higher Education.

High-Efficiency Adsorption of HF and HCN Gases by Transition Metal X (X=Pd, Mo, Ni) Doped WS2 :A first-principles study

Abstract This article studies the adsorption effect of pristine WS2 and Pd, Mo, Ni-doped WS2 on HF and HCN gases based on density functional theory. The energy band structure, density of states (DOS), charge differential density (CDD), adsorption energy, charge transfer, and molecular orbitals of the materials are calculated. The results show that Pd, Mo, Ni-doped WS2 significantly improve the adsorption energy of HF and HCN gases. Moreover, the Mo_WS2/HF system exhibits a charge transfer of 0.48 e, significantly higher than other systems. Mo_WS2 and Ni_WS2 systems exhibit an increase in transferred charges compared to pristine WS2 as adsorbing HCN, which are easy to adsorb HCN. Using recovery time as an indicator, Mo_WS2 is the most suitable for adsorbing HF between 300 K and 400 K, while Ni_WS2 is the most suitable for adsorbing HCN. Analyzed the application of materials in adsorbing harmful gases HF and HCN.