Charge Density Difference Research Articles

Ultrasensitive detection and sensitivity mechanism of SO2F2 in SF6 decomposition product based on TiO2-NiS heterojunction

SO2F2 is a typical fault product of SF6 electrical insulation equipment. Detecting SO2F2 can indicate whether the equipment is faulty. SO2F2 is a hazardous gas that can cause harm to the human body. This study reports on the development of the SO2F2 sensor using TiO2-NiS for the first time, and the investigation of its gas sensitivity to SO2F2 in SF6 background and air. The effective construction of the TiO2-NiS heterojunction was characterized via the XRD, SEM, and TEM. The TiO2-NiS heterojunction sensor for SO2F2 has a working temperature of 150°C in both SF6 and air environments with the response and recovery time of 6 s/2 s to 5 ppm SO2F2 in the air and 5 s/6 s in the SF6 environments, respectively. The sensor has a strong linear fit and a detection limit of 100 ppb. The long-term stability, selectivity, resistance to moisture, and responsiveness/recovery are features of this sensor. Furthermore, it was demonstrated that SO2F2 adsorption performance on the TiO2-NiS heterojunction outperformed that of TiO2 and NiS based on first principles, and density of states and differential charge density provided a more detailed description of the interaction between SO2F2 gas and the TiO2-NiS heterojunction. The oxygen competitive adsorption of SO2F2 and lattice oxygen molecules on the surface of TiO2-NiS heterojunction, as well as the interaction between adsorbed F2− on the TiO2-NiS heterojunction surface and SO2F2, may be used to characterise the sensing mechanism in the SF6. At the same time, the prepared SO2F2 sensor can effectively measure the concentration of SO2F2 through hardware, and give early warning when the concentration exceeds the safe value.

Progress of highly reproducible capillary electrophoresis

Following rapid developments in capillary electrophoresis (CE), this technology has become an established analytical technique owing to its microscale characteristics, high speed, high efficiency, and versatility. However, the challenges of poor peak stability and/or reproducibility have consistently hindered its wider applications. CE has long been used as a measurement tool for plotting signal intensities versus the migration time; however, the migration time is not an independent variable in CE, but is affected by many direct and indirect parameters, including capillary (length, diameter, and inner surface properties), electric field (or voltage, current, and/or power), temperature, and running buffer (electrolytes, additives, solvents, and their concentration, buffering pH, etc.). These intricacies render the acquisition of reproducible electropherograms difficult. Various studies ranging from those on the early stages of CE development to those on the exploration of three important strategies have been conducted to address this issue. In the first strategy, the CE conditions, especially those parameters that can maintain a stable electro-osmotic flow, are strictly controlled and stabilized to significantly improve peak repeatability. In the second strategy, either the peak position is corrected using internal standards or the peak time is converted into other variables, such as electrophoretic mobility, to offset or eliminate some unstable factors, thereby improving the repeatability and even reproducibility of the peaks; this strategy is useful when plotting signals versus the migration time ratio, correlated migration time, effective mobility, or temperature-correlated mobility. In the third strategy, a new methodology called highly reproducible CE (HRCE) is established using theoretical studies to explore better principles for real-time CE with the aim of the complete removal of the challenge from the root. This strategy includes the development of novel methods that plot electropherograms based on weighted mobility, migrated charge, charge density, or partial differential molar charge density. Similar to ordinary CE approaches, this strategy can also draw electropherograms based on the ratios of these properties. As theoretically predicted, these novel methods can offset or resist changes in critical CE conditions (mainly electric field strength, capillary length and diameter, and/or some buffer parameters such as concentration). Our experimental results demonstrate that given certain prerequisites, a new set of methods can produce highly reproducible electropherograms. This review focuses on the theoretical basis and advancements of HRCE, and elucidates the link between electrophoretic migration/peak expression theories and their impact on reproducibility. Studies on the transformation of time-scale electropherograms in the CE literature are summarized and analyzed in general. However, this review does not directly discuss research on and progress in improving CE repeatability or reproducibility through instrument upgrades, parameter optimization, or practical method refinements.

The transition from indirect band gap to direct band gap and effectively separating of electron-hole pairs in h-BC2N / MoSi2N4 heterojunction for photocatalytic water splitting

To improve the photocatalytic efficiency of MoSi2N4, we decided to use the organic material h-BC2N to form a new photocatalytic heterojunction, h-BC2N/MoSi2N4. Firstly, we calculated the phonon spectra of h-BC2N, MoSi2N4, and h-BC2N/MoSi2N4 heterojunction to determine their dynamical stability. Next, using the HSE06 density functional theory method, we calculated the band structures and DOS of h-BC2N, MoSi2N4, and h-BC2N/MoSi2N4 heterojunction to determine their band structures and types. To analyze the electron transfer in the h-BC2N/MoSi2N4 heterojunction, we calculated the work function and differential charge density to determine the direction of the built-in electric field and the electron transfer between h-BC2N and MoSi2N4. Furthermore, we discussed the interaction between h-BC2N and MoSi2N4, and the results showed that the VBM and CBM of h-BC2N and MoSi2N4 changed with the formation of the heterojunction. Then, we analyzed the reaction mechanism of the h-BC2N/MoSi2N4 heterojunction and found that the built-in electric field promotes the electron transition from the CBM of MoSi2N4 to the VBM of h-BC2N, effectively separating the photo-generated electron-hole pairs of MoSi2N4 in space, making h-BC2N/MoSi2N4 heterojunction a classical Type Z heterojunction. These results suggest that h-BC2N/MoSi2N4 heterojunction can improve the photocatalytic efficiency of MoSi2N4.

Single-Digit Nanobubble Sensing via Nanopore Technology.

Nanobubbles play an important role in diverse fields, including engineering, medicine, and agriculture. Understanding the characteristics of individual nanobubbles is essential for comprehending fluid dynamics behaviors and advancing nanoscale science across various fields. Here, we report a strategy based on nanopore sensors for characterizing single-digit nanobubbles. We investigated the sizes and diffusion coefficients of nanobubbles at different voltages. Additionally, the finite element simulation and molecular dynamics simulation were introduced to account for counterion concentration variation around nanobubbles in the nanopore. In particular, the differences in stability and surface charge density of nanobubbles under various solution environments have been studied by the ion-stabilized model and the DLVO theory. Additionally, a straightforward method to mitigate nanobubble generation in the bulk for reducing current noise in nanopore sensing was suggested. The results hold significant implications for enhancing the understanding of individual nanobubble characterizations, especially in the nanofluid field.

Investigation of cathode properties of two-dimensional NbS2Cl2 for Li and Na-ion batteries using density functional theory

Exploring novel two-dimensional materials (2D) for electrode and electrochemical storage applications stands as a pivotal pursuit in advancing renewable energy technologies. While recent research has predominantly focused on anode materials, cathode materials have received comparatively lesser attention. This study delves into the potential cathode applications of the novel two-dimensional material NbS2Cl2 using density functional theory. Fundamental properties, encompassing electronic and thermodynamic attributes, were scrutinized to comprehend the material’s characteristics. Our investigation extended to examining the adsorption and diffusion properties of these electrode materials. Comprehensive calculations of mechanical and thermodynamic properties reaffirmed the stability of this system. Upon adsorption of Li/Na atoms, the conducting nature emerged, evident through charge density difference and projected density of states. Our findings notably reveal minimal diffusion barriers of 1.5 eV and 0.35 eV for Li and Na atoms. Moreover, the observed open circuit voltages for adsorbed Li and Na ions were 4.69 V and 2.62 V, respectively. The calculated theoretical capacity for adsorbed Li-ion on 2D-NbS2Cl2 is 400 mAh g−1, while for Na-ion adsorption, it is 353 mAh g−1, awaiting validation through future experimental verifications.

First principles calculation of interface interactions and photoelectric properties of ZnSe/SnSe heterostructure.

Heterostructure engineering is an effective technology to improve photo-electronic properties of two dimensional layered semiconductors. In this paper, based on first principles method, we studied the structure, stability, energy band, and optical properties of ZnSe/SnSe heterostructure change with film layer. Results show that all heterostructures are the type-II band arrangement, and the interlayer interaction is characterized by van der Waals. The electron concentration and charge density difference implies the electron (holes) transition from SnSe to monolayer ZnSe. By increasing the layer of SnSe films, the quantum effects are weakened leading to the band gap reduced, and eventually show metal properties. The optical properties also have obvious change, the excellent absorption ability of ZnSe/SnSe heterostructures mainly near the infrared spectroscopy. These works suggest that ZnSe/SnSe heterostructure has significant potential for future optoelectronic applications.

Research on intelligent sensor for industrial hazardous gases monitoring based on Tc doped C3N using density functional theory

With the ongoing global industrialization, a considerable amount of hazardous gases is emitted into the atmospheric environment. Achieving intelligent monitoring of industrial hazardous gases is a crucial pathway toward realizing the modernization of electronic information. In this study, the use of Tc doped C3N nanosheet for the intelligent online monitoring of industrial hazardous gases (CO, NO2, O3) is firstly proposed. The doping and modification mechanism of Tc nanoparticle on the C3N surface are revealed. Simultaneously, the adsorption and sensing mechanisms of the three target gases on the surface of pure C3N and Tc doped C3N nanosheet is deeply elucidated through density of states, band structure, and differential charge density analysis. The results indicate that Tc particle can stably bind to the C3N surface, providing numerous active sites for the adsorption of target gases, enabling selective capture and scavenging of hazardous gases. Furthermore, the adsorption type for all three gases shifts from physical adsorption to physicochemical adsorption, with significant changes in the electronic signals during surface reactions, manifested by drastic alterations in the band structure and enhanced electron mobility. The adsorption capacity order for the three gases is O3 > NO2 > CO. The achievements of this work not only provide a theoretical foundation for the design and preparation of Tc doped C3N nanosensors, but also offer a new direction for environmental protection and intelligent detection in industrial applications.

Hafnium dinitride/poly(9-vinylcarbazole) heterojunction: Structural, electronic, optical and vibrational properties. A DFT and DFPT study

Photosensitivity of semiconducting polymers can be enhanced by blending donor and acceptor polymers to optimize photoinduced charge separation. With a motivation to understand microscopic aspects of HfN2 and PVK relevant to optoelectronic properties of transition metal-dinitride/semiconductor interfaces, we examined their structural, electronic, optical and vibrational properties using first-principles calculations based on density functional theory (DFT) and density functional perturbation theory (DFPT) levels of theory. We computed a large direct energy gap of 3.751 eV for PVK and an indirect narrow band gap of 1.396 eV in HfN2. The gap value computed for the composite structure, HfN2/PVK, was 0.958 eV. The heterojunction displayed an indirect energy gap. The charge transfer between HfN2 and PVK results in a polarized field within the interface region, which will benefit the separation of photogenerated carriers. The calculated density of electronic states, Lowdin charge transfer and charge density difference certify that this proposed layered nanoheterojunction is an excellent light-harvesting semiconductor. These findings indicate that the conjugated polymer PVK is a promising candidate as a non-noble metal co-catalyst for HfN2 photocatalysis. It also provides useful information for understanding the observed enhanced photocatalytic mechanisms in experiments.

Properties and mechanism of uranium adsorption on single-sided fluorinated graphene: A first-principles study

Functionalized two-dimensional materials have been widely explored as possible candidates to adsorb radioactive nuclide due to their large specific surface and tunable properties. In this work, single-sided fluorinated graphene (ssFG) with different fluorinated rates have been predicted to be an effective adsorbent for uranium atoms using density functional theory (DFT) simulations. The linear response method was used to obtain a more accurate Hubbard U value (3.1 eV) of the 5f orbital of the uranium atom. Our calculated results show that uranium atoms were energetically favorable adsorbed on the C2F, C6F, C8F ssFGs, and their adsorption energies are 3.45, 1.20, and 1.12 eV, respectively. The electronic analysis, such as the density of states, charge transfer and differential charge density suggest that the uranium atom has the strongest chemisorption with the substrate C2F. C2F also exhibits excellent performance in terms of the adsorption capacity of uranium atoms. In addition, the critical temperature for the adsorption-desorption transition of uranium atoms was predicted to be 632 K by the adsorption rate equation. The results suggest that ssFG, especially C2F, was a promising material for uranium adsorption, have promising application in nuclear waste disposal, extraction of uranium from seawater, uranium detection, etc.

Optoelectronic and photocatalytic behaviour of a type-II GaAlS2/HfS2 heterostructure: ab initio study

Theoretical examination based on first principle computation has been conducted for van der Waals heterostructure (vdwHS) GaAlS2/HfS2 including structural, optoelectronic and photocatalytic characteristics. From the adhesion energy calculation, the AB configuration of GaAlS2/HfS2 vdwHS is the most stable. A type-II GaAlS2/HfS2 vdwHS is a dynamically and thermally stable structure. The band edge position, projected band, and projected charge densities verify the type-II alignment of GaAlS2/HfS2 vdwHS. For GaAlS2/HfS2, GaAlS2 is acting as a donor and HfS2 is acting as an acceptor ensured by the charge density difference plot. The electron localized function validates the weak van der Waals interaction between GaAlS2 and HfS2. The GaAlS2/HfS2 vdwHS possess an indirect bandgap of 1.54 eV with notable absorption in the visible range. The findings assure that the GaAlS2/HfS2 vdwHS is an efficient photocatalyst for pH 4–8. The band alignment of GaAlS2/HfS2 is suitable for Z-scheme charge transfer. The strain influenced band edge suggests that the GaAlS2/HfS2 vdwHS remains photocatalytic for strain −4% to +6% in both cases of uniaxial and biaxial strains.

A new type of two-dimensional piezoelectric material: MOene based on Ti2O and its Janus structure

Two-dimensional (2D) piezoelectric materials have been widely studied because of their broad application prospects. In this paper, the piezoelectric properties of a MXene-like 2D material (MOene) and its Janus structure are reported by first-principles calculations. The dynamic stability of these 2D materials are verified based on phonon spectra. The semiconductor properties of materials are based on the calculation of energy bands. The origin of piezoelectric polarization of MOene and its Janus structure is explained based on differential charge density and Bader charge analysis. The piezoelectric stress tensor of the material is calculated based on density functional perturbation theory (DFPT). The theoretical prediction results show that the piezoelectric properties of MOene and its Janus structure are better than those of 2D 2H-MoS2, and the in-plane piezoelectric coefficient d11 of Ti2OH2 reaches 6.09 pm/V. Our research shows that MOene and its Janus structure add an important member to the 2D piezoelectric material library, and provide a new sample for the study of piezoelectric properties based on the 2D material library.

Effects of La-N Co-Doping of BaTiO3 on Its Electron-Optical Properties for Photocatalysis: A DFT Study.

In cation-anion co-doping, rare earth elements excel at regulating the electronic structure of perovskites, leading to their improved photocatalytic performance. In this regard, the impact of co-doping rare earth elements at the Ba and Ti sites in BaTiO3 on its electronic and photocatalytic properties was thoroughly investigated based on 2 × 2 × 2 supercell structures of BaTiO3 with different La concentrations of 12.5% and 25% using DFT calculations. The band structure, density of states, charge density difference, optical properties, and the redox band edge of the co-doped models mentioned above were analyzed. The results indicated that the BaTiO3 structure co-doped with 25% La at the Ti site exhibited higher absorption in the visible range and displayed a remarkable photocatalytic water-splitting performance. The introduced La dopant at the Ti site effectively reduced the energy required for electronic transitions by introducing intermediate energy levels within the bandgap. Our calculations and findings of this study provide theoretical support and reliable predictions for the exploration of BaTiO3 perovskites with superior photocatalytic performances.

A first-principles study of HfB2 anisotropic surface stability and its oxygen adsorption behavior

In this work, the HfB2 anisotropic surface stability, and the adsorption behavior of oxygen molecule on the most likely exposed HfB2 surface were investigated based on density functional theory. The study found that the HfB2(0001) surface terminated by Hf (labeled as: Hf-(0001)) is more stable, and more likely interact with oxygen. By rotating the oxygen molecule orientation and changing the adsorption site, all possible high and low-symmetry adsorption configurations are considered. The results show that the low symmetry structure is unstable, and eventually turn into the high symmetry ones. For the highly symmetric structures, oxygen molecule tends to be adsorbed in parallel, and the dissociated oxygen molecule tends to be located at the bridge and hollow site of the Hf-(0001) surface, and there is no energy barrier to this process. Charge density difference and partial density of states proved that oxygen absorbed structures present similar electronic interaction characteristics, and oxygen adsorption process mainly affects the Hf atom at the outmost layer of the Hf-(0001) plane. Oxygen atoms bind to the Hf-(0001) surface mainly in the form of ionic bonds and covalent bonds, originating from the orbital hybridization of O-p and Hf-d. The oxidation of HfB2 starts from the interaction between oxygen and Hf.

The tendency of V segregation in Pd/V(110) and Pd/V(100) surfaces induced by H adsorption

This study employs density functional theory-based calculations to investigate the tendency of V atom segregation in Pd/V(100) and Pd/V(110) surfaces upon adsorption of H at varying coverage (0.25, 0.50, 0.75, and 1.0 ML). Geometric, energetic, and electronic structure analyses were performed to elucidate the stability of H on the surfaces, the V atoms segregation tendency, and the interactions of atoms in the systems. By calculating the relative energies, we found that Pd atoms will favor residing in the topmost layer of pristine Pd/V. Segregation of V atom in pristine Pd/V(100) is more endothermic than in Pd/V(110). For H-Pd/V systems, a tendency of V segregation was observed for 0.50–1.0 ML H coverage on Pd/V(110). V atom segregation was not predicted in H-Pd/V(100). Due to the more endothermic V atom segregation process in pristine (100) than in (110) facet, a larger energy is necessary to induce V segregation by H adsorption in (100). The adsorption energies, charge density difference distributions, and density of states revealed the stronger H-V interaction compared to H-Pd interaction. Hence, H adsorption stabilizes the V atoms in the topmost layers and could induce V segregation in the surface.

Experimental and theoretical studies on the photoelectrocatalytic property of titanium dioxide nanoarrays improved by S,N co-doped graphene quantum dots

In this paper, sulfur and nitrogen co-doped graphene quantum dots (S,N-GQDs) were compounded with titanium dioxide (TiO2) nanorods by chemical surface modification. S,N-GQDs in diameter of 5 nm are uniformly distributed on the surface of TiO2 nanorod arrays. The presence of CS bonds in S,N-GQDs not only broaden the absorption of visible light by GQDs, but also enhanced the visible light absorption of S,N-GQDs/TiO2 composites. The photocurrent densities of S,N-GQDs/TiO2 were 3.66 times that of unmodified TiO2. The calculation results of density functional theory (DFT) showed that the band gap of S,N-GQDs is significantly reduced compared to GQDs, indicating that electrons are more likely to transit to higher energy levels and form more activation sites. Moreover, compared with TiO2, the DFT calculation results of band gap, density of states and charge density difference of S,N-GQDs/TiO2 showed that S,N-GQDs/TiO2 had a wide wavelength of visible light absorption and better electron-hole separation ability, resulting in the superior photoelectrocatalytic property. This research provides favorable analytical value for the development of photocatalysts based on heterostructures.

SiC whisker toughened WC-Al2O3-ZrO2 binderless cemented carbides via fast-hot-pressed sintering and DFT calculations

Binderless cemented carbide has garnered attention for its exceptional hardness and suitability in extreme service conditions. The absence of a metal binder, however, leads to inadequate fracture toughness, which limits its broader application. This study explores the influence of SiC whisker on the microstructure and mechanical properties of WC-Al2O3-ZrO2 binderless cemented carbide, utilizing a combination of experimental method and Density Functional Theory (DFT) calculations. The inclusion of 1 wt% SiC whisker resulted in a notable increase in fracture toughness, reaching an impressive toughness of 16.4 ± 0.5 MPa⋅m1/2, while maintaining a high Vickers hardness of 19.4 GPa. DFT calculations provided insights into the interface energy, cohesive energy, and charge density differences at the WC/SiC interface. This work also presents two models depicting the behavior of whiskers during fracture, based on the observed microstructure and computational findings. Overall, the present work offers significant insights and practical guidance for advancing binderless cemented carbide technologies.

WITHDRAWN: Multi-layers hexagonal hole MXene trap constructed by carbon vacancy defect regulation strategy enables high energy density potassium-ions storage

Due to the slow reaction kinetics of potassium-ions with large size radius in layered materials, the energy density of aqueous potassium-ion hybrid supercapacitors (PIHCs) is severely limited. At the same time, the treatment of defects is a "double-edged sword" in energy storage materials, which requires targeted and precise regulation. In order to solve this problem, multi-layers hexagonal hole MXene trap was constructed by using the carbon vacancy defect regulation strategy, and high specific capacitance and energy density potassium-ion storage was realized in PIHCs. The structure-activity relationship at the atomic level was elucidated in combination with the pseudo-capacitance effect caused by the change of valency of newly exposed titanium atoms in the inner wall of the hexagonal hole MXene trap. By density functional theory, the adsorption energy and kinetic analysis of multi-layers hexagonal hole MXene for potassium-ions were calculated, and the optimal position and quantity of potassium-ions were determined. By quantitative analysis of electron band structure and differential charge density, the internal mechanism of high conductivity and energy density of multi-layers hexagonal hole MXene PIHCs was revealed.

Hydroxyl-assisted globally spontaneous dynamic oxygen migration on biphenylene

Dynamic covalent interfaces (DCIs) can autonomously adjust their internal structures and dynamically respond to changes in the external environment, thus holding broad application prospects in drug delivery, molecular detection, and interface catalysis. However, the dynamic properties of such DCIs greatly rely on the localized exchanges or formations of chemical bonds, seriously constraining the adaptive response efficiency. To transcend the limitations of the dynamic two-dimensional (2D) scales, employing the experimentally synthesized biphenylene monolayer as a prototype, we systematically study the hydroxyl-assisted globally spontaneous dynamic oxygen migration on biphenylene interface based on the first-principles calculations and machine-learning-based molecular dynamics (MLMD) simulations. The calculated results indicate that the stable dangling oxygen atoms on the biphenylene monolayer can attract the proton in the interfacial water, which in turn undergoes a water dissociation process and produces hydroxyl groups on the biphenylene interface. Assisted by the hydroxyl groups, the dangling oxygen atoms can achieve long-range migration, exhibiting notably low energy barriers (0.09 eV, 0.04 eV) due to the reversible proton transfer reactions. Therefore, the local dynamic covalent behaviors of oxygen atoms on the biphenylene interface are broken with the oxygen atoms migrating between the adjacent C4 rings. More importantly, the charge density difference and Bader charge analysis demonstrate that the presence of hydroxyl groups significantly enhance the stability of the dangling oxygen, effectively reducing energy barriers of oxygen migration compared to epoxy on the biphenylene interface. Furthermore, the MLMD trajectories visually show the process of realizing large-area DCIs on the biphenylene monolayer. Our work not only clarifies the oxygen-related dynamic behavior of the biphenylene interface, but also provides new ideas for the realization of large-area dynamic covalent materials (DCMs) on other carbon-based or 2D materials.

Adsorption of toxic gases by Janus MoSeTe monolayers doped with transition metals and surface defects: A first-principles study

In recent years, two-dimensional TMDs materials have been proved to be high-performance gas sensor materials. Janus material is a member of the TMD family, and its gas sensing performance research is particularly important. Gas sensing mechanism of toxic gases on transition metal dichalcogenides based Janus MoSeTe monolayers is investigated using the density functional theory. Six transition metals are considered to modify the MoSeTe surface, by comparing the adsorption energies of the transition metal on both sides of the MoSeTe monolayer, it is found that the transition metal doping is more stable on the Se side. The MoSeTe surface is activated by transition metal modification, and the gas behavior is improved by transition metal modification, it is found that Ir-MoSeTe had the best sensing performance for NO2, Os-MoSeTe had the best sensing performance for CO, and Ru-MoSeTe had the best sensing performance for H2S, NO, and SO2. After that, we explain the adsorption mechanism of gas molecules by calculating the band structure, state density, differential charge density and work function of the adsorption structure, and the recovery time explain the reuse performance of the sensor. The results show that transition metal doped MoSeTe is a promising toxic gas sensor, which provides a theoretical basis for the development of new gas sensors.

The photocatalytic potential of single-atom Ag with tungsten-based two-dimensional transition metal dichalcogenides substrate for harmful gas removal

Tungsten-based two-dimensional transition metal dichalcogenides (TMDs) is a promising non-precious metal catalyst that can be applied to drive photocatalytic removal of harmful gases. However, the photocatalytic performance of these promising tungsten-based TMDs is limited by low carrier separation efficiency. In order to promote the separation efficiency of photogenerated carriers, it is a useful strategy to introduce a trace amount of precious metal Ag into tungsten-based TMDs. Due to the presence of precious metal Ag, the separation efficiency of photogenerated carrier is significantly improved. The photocatalytic removal potential of single-atom Ag with tungsten-based TMDs substrate for harmful gases was demonstrated in this work. Specifically, the effects of trace Ag atom and its load on the light absorption spectra, work function, band structure and density of states of tungsten-based TMDs were discussed by first principles calculations, among which tungsten-based TMDs substrate included 2 H-WS2, 2 H-WSe2 and 2 H-WTe2. It was found that Ag@2 H-WS2 and Ag@2 H-WSe2 possess strong light absorption capacity, low electron escape work and suitable band structure for photocatalysis. Through cohesive energy, formation energy and molecular dynamics, it was found that Ag@2 H-WSe2 possesses excellent stability, while Ag@2 H-WS2 may be unstable. Thus, Ag@2 H-WSe2 was identified as a new photocatalyst with broad application prospects. Finally, taking NH3, H2S, NO2 and SO2 as model harmful gases, it was proved that Ag@2 H-WSe2 can effectively photocatalyze the removal of harmful gases by differential charge density, projected density of states and energy barrier calculations. The above calculations indicates that Ag@2 H-WSe2 exhibits excellent photocatalytic activity and stability, and is a promising photocatalyst.