O2 Adsorption Research Articles

Investigation on Be, Mg, Ca, B, Ga, C, Si, and Ge atoms doped on Al (111) surface and their effect on oxygen adsorption: A first-principle calculation

Oxygen corrosion of the aluminum alloy has a substantial impact on the durability of engineering materials and equipment. To better understand how various alloy elements affect oxygen corrosion, we used first-principle DFT method to study the role of each given dopant atom (Be, Mg, Ca, B, Ga, C, Si, and Ge) in the formation of surface oxide film on the Al (111) surface, in the case replacing a surface Al atom. Our calculations show that the electron gain or loss abilities of these alloy elements differ from that of Al metal, with Be, B, C, and Si atoms tending to penetrate into the surface, Mg, Ca, and Ga atoms protruding, and Ge atom just embedded into the Al (111) surfaces. Additionally, the type of doping element at the Al (111) surface can greatly affect the O2 absorption, predicting that Ca-doped surface absorb the least amount of oxygen, followed by Si-doped surface, with Be-, Mg-, B-, Ga-, C-, and Ge-doped surfaces showing higher O2 absorption. Based on adsorption energy (Eads) and partial density of states (PDOS) analysis, we conclude that the doped Al (111) surfaces can make O2 adsorption different owing to the difference in electronic properties of the doping atoms. These insights draw a greater knowledge of the role of alloy elements in the oxygen corrosion of Al alloys, enabling guidance for designing more corrosion-resistant materials.

Enhanced Photocatalytic Ozonation Using Modified TiO2 With Designed Nucleophilic and Electrophilic Sites.

Photocatalytic ozonation is considered to be a promising approach for the treatment of refractory organic pollutants, but the design of efficient catalyst remains a challenge. Surface modification provides a potential strategy to improve the activity of photocatalytic ozonation. In this work, density functional theory (DFT) calculations were first performed to check the interaction between O3 and TiO2-OH (surface hydroxylated TiO2) or TiO2-F (surface fluorinated TiO2), and the results suggest that TiO2-OH displays better O3 adsorption and activation than does TiO2-F, which is confirmed by experimental results. The surface hydroxyl groups greatly promote the O3 activation, which is beneficial for the generation of reactive oxygen species (ROS). Importantly, TiO2-OH displays better performance towards pollutants (such as berberine hydrochloride) removal than does TiO2-F and most reported ozonation photocatalysts. The total organic carbon (TOC) removal efficiency reaches 84.4 % within two hours. This work highlights the effect of surface hydroxylation on photocatalytic ozonation and provides ideas for the design of efficient photocatalytic ozonation catalysts.

Mesoporous Ag-K-Al2O3 catalysts prepared via a one-pot evaporation induced self-assembly approach and their application in catalytic oxidation of formaldehyde

Mesoporous Ag-Al2O3-m and Ag-K-Al2O3-m catalysts were fabricated by a one-pot technique based on an evaporation-induced self-assembly method. Among them, Ag-3 K-Al2O3-m exhibited the highest activity, achieving 100 % HCHO conversion at 40 °C. The catalyst’s performance was notably impacted by RH conditions, which showed improved activity at 30 % RH, due to the formation of active –OH groups. As the K loading increased, the aggregation of Ag particles gradually occurred. According to DFT computation, the presence of K promoted the adsorption and activation of HCHO, O2 and H2O on the catalyst surface. The superior low-temperature reducibility, adequate surface active oxygen and surface –OH groups were identified as key roles to the enhanced catalytic performance of Ag-K-Al2O3-m. Both Ag-Al2O3-m and Ag-K-Al2O3-m operated through the same oxidation mechanism for HCHO oxidation.

Ethylene glycol-assisted microwave synthesis of bismuth-rich oxychlorides photocatalysts with oxygen vacancies for efficient degradation of bisphenol A and oxidation of arsenite

The bismuth-rich strategy, which involves increasing the bismuth content within the BiOCl structure, offers an effective approach for tailoring the physicochemical and optoelectrical properties of BiOCl photocatalysts for enhanced photocatalytic performance. In this study, BiOCl, Bi12O15Cl6, and Bi12O17Cl2 were selectively synthesized using the ethylene glycol (EG)-assisted microwave irradiation method by regulating the pH of the reaction solution. Photocatalytic performance was evaluated by studying bisphenol A (BPA) degradation and arsenite (As(III)) oxidation under visible-light irradiation. The energy structures and bandgaps of the materials were tuned according to their chemical compositions, affecting their photocatalytic activity. Bi12O17Cl2 (EG-pH 9) exhibited superior photo-efficiency: 85.4 % of BPA and 97.6 % of As(III) were removed by Bi12O17Cl2 (EG-pH 9) at rates 17.7 and 18.4 times higher than those of BiOCl (EG-initial pH 3), respectively. This superior performance attributed to the synergistic effect between the bismuth-rich nature and oxygen vacancies (OVs) induced by EG, along with the presence of OH− ions in the reaction solution. The increased number of OVs in Bi12O17Cl2 led to enhanced photocurrent density and charge transfer efficiency. Trapping experiments, DMPO-ESR spin-trapping, nitroblue tetrazolium transformation, terephthalic acid photoluminescence probing, and o-tolidine oxidation experiments identified holes (h+), superoxide radicals (•O2−), superoxide radicals (•OH) and electrons (e−) as the reactive species. Density functional theory calculations further highlight the OV of Bi12O17Cl2 as the active site for O2 adsorption. This study not only developed an effective method for fabricating bismuth-rich oxychlorides with OVs but also demonstrated the potential of these photocatalysts for wastewater treatment.

Unveiling Inequality of Atoms in Ultrasmall Pt Clusters: Oxygen Adsorption Limited to the Uppermost Atomic Layer

The concept of preferential atomic and molecular adsorption site is of primary relevance in heterogeneous catalysis. In the case of ultrasmall size‐selected clusters, distinguishing the role played by each atom in a reaction is extremely challenging due to their reduced size and peculiar structures. Herein, it is revealed how the inequivalent atoms composing graphene‐supported Pt12 and Pt13 clusters behave differently in the photoinduced dissociation of O2, with only those in the uppermost layer of the clusters being involved in the reaction. In this process, the epitaxial graphene support plays a fundamental active role: its corrugation and pinning induced by the presence of the clusters are crucial for defining the preferential adsorption site on the Pt atomic agglomerates, facilitating the lateral diffusion of physisorbed oxygen at a distance that induces its selective adsorption in the topmost layer of the clusters, and inducing an inhomogeneous charge distribution within the clusters which directly affects the O2 adsorption. The inhomogeneous oxidation of the clusters is resolved by means of synchrotron‐based X‐ray photoelectron spectroscopy and supported by ab initio density functional theory calculations. The possibility to identify the active sites on Pt clusters induced by cluster–support interactions has the potential to enhance the experimentally supported design of nanocatalysts.

Efficient photocatalytic H2O2 production and green oxidation of glycerol over a SrCoO3-incorporated catalyst

Photocatalysis for H2O2 production suffers from low carrier utilization and slow reaction kinetics. Herein, a photocatalytic system supported by a SrCoO3-MoS2 (SCOS) heterojunction, which possessed a unique S-O electron transport channel, was proposed to facilitate H2O2 production under condition where glycerol served as a sacrificial agent. The SCOS heterojunction achieved a remarkable yield of 15.90 mmol g−1 h−1 H2O2 production, 3.7 times higher than the base component SCO. The construction of the heterojunction enriched the oxygen vacancies on the catalyst surface, facilitated photogenerated charge separation, and promoted the adsorption of O2, reducing the oxygen reduction reaction (ORR) energy barrier. Besides, glycerol served as a unique proton donor, efficiently captured holes to enhance H2O2 production, and generated valuable by-products including glyceric acid and dihydroxyacetone. Furthermore, SCOS exhibited excellent stability over repeated cycles with consistent H2O2 yields. This study offers an efficient photocatalytic system and demonstrates glycerol’s potential in green oxidation processes.

Inclusion Strategy for Constructing S/N Orbital Hybridization-Regulated sp3/sp2 Carbon toward Boost Electrocatalysis.

Metal-free carbon-based electrocatalysts have gained significant attention in the field of zinc-air batteries (ZABs) due to their affordability, good conductivity and chemical stability. However, unmodified carbon materials typically fall short in adsorbing and activating the substrates and intermediates involved in oxygen reduction reactions (ORR). Here, a metal-free carbon-based electrocatalyst with S atom p orbital hybrid modified N-sp3/sp2 carbon structure (C/NS) were prepared by cyclodextrins inclusion. The catalyst demonstrates impressive ORR activity (E1/2=0.885 V vs. RHE) and robust ZABs performance with a power density of 171.3 mW cm-2 and a specific capacity of 781.2 mAh g-1. Density functional theory (DFT) calculation reveals that S atom effectively regulates the charge distribution and p-band center of active site carbon atom in the N-sp3/sp2 carbon structure. This modification prompts the adsorption and dissociation of O2 and intermediates, resulting in higher reactive activity. This work provides a valuable and practical strategy for preparing cost-effective metal-free carbon-based electrocatalysts for ORR with high performance.

Sublimation Transformation Synthesis of Dual-Atom Fe Catalysts for Efficient Oxygen Reduction Reaction.

Dual-atom catalysts (DACs) have garnered significant interest due to their remarkable catalytic reactivity. However, achieving atomically precise control in the fabrication of DACs remains a major challenge. Herein, we developed a straightforward and direct sublimation transformation synthesis strategy for dual-atom Fe catalysts (Fe2/NC) by utilizing in situ generated Fe2Cl6(g) dimers from FeCl3(s). The structure of Fe2/NC was investigated by aberration-corrected transmission electron microscopy and X-ray absorption fine structure (XAFS) spectroscopy. As-obtained Fe2/NC, with a Fe-Fe distance of 0.3 nm inherited from Fe2Cl6, displayed superior oxygen reduction performance with a half-wave potential of 0.90 V (vs. RHE), surpassing commercial Pt/C catalysts, Fe single-atom catalyst (Fe1/NC), and its counterpart with a common and shorter Fe-Fe distance of ~0.25 nm (Fe2/NC-S). Density functional theory (DFT) calculations and microkinetic analysis revealed the extended Fe-Fe distance in Fe2/NC is crucial for the O2 adsorption on catalytic sites and facilitating the subsequent protonation process, thereby boosting catalytic performance. This work not only introduces a new approach for fabricating atomically precise DACs, but also offers a deeper understanding of the intermetallic distance effect on dual-site catalysis.

Interface coupling to improve O2 adsorption and accelerate charge separation for boosting photocatalytic performance of ZnO/ZnIn2S4 composite in H2O2 production and environmental remediation

The key to heterogeneous photo-Fenton technology lies in the efficient generation of hydrogen peroxide (H2O2). Herein, a newly-designed ZnO/ZnIn2S4 composite with heterostructure is synthesized. Benefiting from the formation of built-in electric field, the recombination of photoinduced electrons and holes is suppressed and interfacial charge transfer resistance is reduced. Importantly, the embedding of ZnO in ZnIn2S4 can improve the hydrophobicity and create microscopic three-phase interface, thereby boosting the capture capability for O2 and providing the convenience for the occurrence of O2 reduction reaction. More interestingly, the existence of ZnIn2S4 in the ZnO/ZnIn2S4 composite can reduce the Gibbs free energy (ΔG) of key intermediate (OOH*) formation, which will accelerate the generation of H2O2. As a result, the ZnO/ZnIn2S4 composite displays excellent performance in photocatalytic H2O2 production, and the highest yield was about 897.6 μmol/g/h within 60 min under visible light irradiation. The transfer of photoinduced carriers follows the S-scheme type mechanism. The photogenerated holes can be captured by drug residues (i.e., diclofenac sodium) to accelerate H2O2 production, while generated H2O2 can combine with Fe2+ to construct photo-Fenton system for achieving the advanced degradation of diclofenac sodium, which was mainly related to the formation of OH•. Furthermore, generated H2O2 can be applied for performing the inactivation of pathogenic bacteria. In short, current work will provide a valuable reference for future research.

Sublimation Transformation Synthesis of Dual‐Atom Fe Catalysts for Efficient Oxygen Reduction Reaction

Dual‐atom catalysts (DACs) have garnered significant interest due to their remarkable catalytic reactivity. However, achieving atomically precise control in the fabrication of DACs remains a major challenge. Herein, we developed a straightforward and direct sublimation transformation synthesis strategy for dual‐atom Fe catalysts (Fe2/NC) by utilizing in situ generated Fe2Cl6(g) dimers from FeCl3(s). The structure of Fe2/NC was investigated by aberration‐corrected transmission electron microscopy and X‐ray absorption fine structure (XAFS) spectroscopy. As‐obtained Fe2/NC, with a Fe–Fe distance of 0.3 nm inherited from Fe2Cl6, displayed superior oxygen reduction performance with a half‐wave potential of 0.90 V (vs. RHE), surpassing commercial Pt/C catalysts, Fe single‐atom catalyst (Fe1/NC), and its counterpart with a common and shorter Fe–Fe distance of ~0.25 nm (Fe2/NC‐S). Density functional theory (DFT) calculations and microkinetic analysis revealed the extended Fe–Fe distance in Fe2/NC is crucial for the O2 adsorption on catalytic sites and facilitating the subsequent protonation process, thereby boosting catalytic performance. This work not only introduces a new approach for fabricating atomically precise DACs, but also offers a deeper understanding of the intermetallic distance effect on dual‐site catalysis.

Ternary ordered L10-Pt-Co-Fe intermetallics for efficient ORR catalysis through dissociation pathway

Developing efficient and durable Pt-based electrocatalysts for oxygen reduction reaction (ORR) is critical for the practical application of fuel cells but still remains challenge at present. Here we successfully synthesized a series of ternary L10-PtCoxFe1-x (x=0.33, 0.50 and 0.67) intermetallic nanoparticles (NPs) supported on reduced graphene oxide for ORR catalysis. L10-PtCo0.50Fe0.50 exhibits the highest mass activity (MA) of 0.93 A mg−1Pt at 0.9 V (1.82 times the corresponding binary L10-PtCo intermetallics) and minimal activity loss (24.73 % loss in MA) after 30,000 potential cycles. By Density Functional Theory calculations, the excellent performance of ternary L10-PtCo0.50Fe0.50 can be ascribed to: (1) more efficient electronic structure regulation caused by dual-element driven electron transfer, which leads to more electron accumulation on Pt and weakens the over-binding of oxygen-containing species, (2) the unique two-center bridge pattern of O2 adsorption over Pt-Fe site leads to ORR proceeding via. the dissociative mechanism, avoiding the formation of OOH*.

Engineering atomic Rb-N configurations to tune radical pathways for highly selective photocatalytic H2O2 synthesis coupled with biomass valorization

Photocatalytic oxygen reduction for hydrogen peroxide (H₂O₂) synthesis presents a green and cost-effective production method. However, achieving highly selective H₂O₂ synthesis remains challenging, necessitating precise control over free radical reaction pathways and minimizing undesirable oxidative by-products. Herein, we report for the visible light-driven simultaneous co-photocatalytic reduction of O2 to H2O2 and oxidation of biomass using the atomic rubidium-nitride modified carbon nitride (CNRb). The optimized CNRb catalyst demonstrates a record photoreduction rate of 8.01 mM h−1 for H2O2 generation and photooxidation rate of 3.75 mM h−1 for furfuryl alcohol to furoic acid, achieving a remarkable solar-to-chemical conversion (SCC) efficiency of up to 2.27%. Experimental characterizations and DFT calculation disclosed that the introducing atomic Rb–N configurations allows for the high-selective generation of superoxide radicals while suppressing hydroxyl free radical formation. This is because the Rb–N serves as the new alternative site to perceive a stronger connection position for O2 adsorption and reinforce the capability to extract protons, thereby triggering a high selective redox product formation. This study holds great potential in precisely regulating reactive radical processes at the atomic level, thereby paving the way for efficient synthesis of H2O2 coupled with biomass valorization.

Exfoliated MoS2 with tunable size effect towards anticorrosion application

MoS2 sheets are becoming more and more active in the field of anticorrosion coatings. In this work, different size of MoS2 were fabricated by a simple gradient centrifugation approach then introduced into epoxy coatings (EP). Composite coatings with smaller size and larger size of MoS2 were also prepared for comparison. Anticorrosion properties of the coatings were evaluated via electrochemical spectroscopy, salt spray tests and theoretical calculation in detail. The impedance arc of doping the 1.4±0.1 μm of EM2000 for EP was 4.8×107 Ω cm2 after 7d immersing, which is much higher than that of EM800/EP, EM1000/EP and EM3000/EP. Salt spray test and corrosion products analysis have also proved the proposed protection mechanism of EM2000/EP coating. Doping the optimized size of EM2000 could form nano-network covering the microcracks to impede the diffusion of corrosive medium. In addition, the theoretical calculation showed that the body-center adsorption of O2 show the weaker physisorption with adsorption energies of ∼ −0.64 eV and −0.14 eV for H2O and O2. Excellent barrier ability and enhanced dispersion of the optimized size of MoS2 sheets were responsible for the superior enhancement of the anticorrosion performance of EP coating.

Co3O4-modified 3DOM LaFe0.6Mg0.4O3 perovskite as robust catalysts for soot oxidation

In this study, 3DOM LaFe0.6Mg0.4O3 perovskite was prepared using a colloidal crystal template technique and subsequently decorated with Co3O4 for soot combustion. The results indicated that the LaFe0.6Mg0.4O3 perovskite with three-dimensional ordered macropores structure could facilitate the dispersion of Co3O4, boost the number of active sites for soot combustion, and significantly enhance the contact efficiency between the catalyst and soot. The interaction between Co3O4 and perovskite created additional oxygen vacancies and enhanced the redox ability of the catalysts. Meanwhile, the presence of Co3O4 facilitated the adsorption and activation of O2, which could accelerate the oxidation of soot particles. Notably, the 2.5 %Co/LaFe0.6Mg0.4O3 catalyst exhibited the highest performance, achieving a T50 of 407 °C for soot combustion in the presence of 500 ppm NO and 5 % O2. The catalyst also demonstrated excellent stability and water resistance, making it a promising candidate for practical applications.

Nest-shaped hollow-encapsulated Pd catalyst enhances the catalytic performance of hydrogen peroxide directly synthesizing from hydrogen and oxygen

A well-defined structural morphology can significantly construct a special catalytic micro-reaction environment to enhance the catalytic performance of Pd catalyst in the direct synthesis of hydrogen peroxide from hydrogen and oxygen (DSHP). In this study, SiO2 was used as a rigid template, PdCl2 as the Pd precursor, and dopamine hydrochloride (DA) as the carbon and nitrogen source to synthesize a nest-shaped hollow-encapsulated Pd catalyst named PdMulti@ONHCS. This catalyst was successfully constructed via high-temperature pyrolysis of poly dimethyl diallyl ammonium chloride (PDDA), which generated a blasting effect crucial for this formation. Characterization analysis, catalytic performance evaluation experiment, and molecular dynamics simulation were conducted to explore the structure-performance relationship of PdMulti@ONHCS catalyst in DSHP. Both experimental and simulation results consistently showed that the nest-shaped hollow structure of PdMulti@ONHCS catalyst created a distinctive catalytic microreactor environment with a spatial mass transfer constraint, which was not only conducive to adsorption and enrichment of H2 and O2 at Pd active sites to produce H2O2. In addition, the generated H2O2 can be desorbed from Pd active sites in time and rapidly diffused into the reaction solution, effectively inhibiting the dissociation of species containing OO bonds on the Pd surface, resulting in severe hydrogenation and decomposition side reactions, and improving H2O2 productivity and selectivity.

Boosting O2 activation by internal electric field regulation in vacancy-enhanced S-scheme heterojunction for efficient degradation of bisphenol A

The photocatalytic molecular oxygen (O2) activation is hindered by the weak O2 adsorption capacity and obstacles to electron transfer. Herein, a vacancy-enhanced BiOI/g-C3N4 S-scheme heterojunction was designed to enhance the O2 adsorption capacity and accelerate electron transfer in water treatment. The density functional theory calculation (DFT), in-situ irradiation X-ray photoelectron spectroscopy (XPS) spectra and experiments demonstrate that the S-scheme charge transfer mechanism. And the introduction of N vacancies in g-C3N4 can adjust the electronic structure, strengthen the internal electric field in S-scheme heterojunction, thereby broadening the light response range and further improving the separation rate of photoinduced electron-hole pairs. Besides, the presence of N vacancies can function as the active sites for the adsorption of O2 and facilitate the capture of electrons, promoting the generation of superoxide radicals (•O2−). Thanks to the synergistic effect of the S-type charge transfer route with N vacancies in g-C3N4, degradation rate of bisphenol A (BPA) for BCN-680 increases to 0.0433 min−1, which is 1.86 and 10.56 times higher than BiOI and CN-680. This work presents a valuable method for O2 activation through designing the S-scheme heterojunction with abundant active sites by vacancy construction.

Self-dispersion of photocatalysts at oil-water interface accelerates H2O2 production and separation

Enhancing the efficiency of photocatalytic charge transfer for H2O2 production and in situ separation of H2O2 from aqueous suspension are crucial, especially when sacrificial agents are involved, for the advancement of this environmental-friendly process. In this study, we propose that the production and separation of H2O2 can be significantly enhanced at a self-assembled tri-phase system (water/photocatalyst/benzyl alcohol) compared to the suspension system. To prove this, we have employed titania nanotube (TNT) as a representative photocatalyst with efficient oxygen adsorption and modified it with organic ligand (octadecyl phosphate, OPA) and nickel species to modulate its hydrophobicity and dispersity at the interface, resulting in improved H2O2 yield. The modified TNT photocatalyst demonstrates efficient H2O2 production reaching a concentration of 5.1 mM after 75 mins under optimized conditions and an initial rate of 7500 μmol/g/h within first 6 h that even exceeding reported noble metals modified TiO2 photocatalysts. This enhanced activity is attributed to multiple effects including homogeneous dispersion of photocatalyst at the oil-water interface, efficient O2 adsorption and transfer, separated redox reactions at different phases, timely diffusion of H2O2 into bulk aqueous solution, and potential solvent-induced polarization effect on charge transfer, which result from the special oil-water interface that stabilizing photocatalysts and inducing photocatalytic O2 reduction. As proof-of-concept demonstrations show successful photosynthesis of H2O2 using natural solar light followed by utilizing the generated pure H2O2 solution for bacteria inactivation, indicating that interfacial photocatalytic systems offer promising potential for green H2O2 synthesis and application.

Synergistic ROS Generation via Core-Shell Nanostructures with Increased Lattice Microstrain Combined with Single-Atom Catalysis for Enhanced Tumor Suppression.

This study emphasizes the innovative application of FePt and Cu core-shell nanostructures with increased lattice microstrain, coupled with Au single-atom catalysis, in significantly enhancing •OH generation for catalytic tumor therapy. The combination of core-shell with increased lattice microstrain and single-atom structures introduces an unexpected boost in hydroxyl radical (•OH) production, representing a pivotal advancement in strategies for enhancing reactive oxygen species. The creation of a core-shell structure, FePt@Cu, showcases a synergistic effect in •OH generation that surpasses the combined effects of FePt and Cu individually. Incorporating atomic Au with FePt@Cu/Au further enhances •OH production. Both FePt@Cu and FePt@Cu/Au structures boost the O2 → H2O2 → •OH reaction pathway and catalyze Fenton-like reactions. This enhancement is underpinned by DFT theoretical calculations revealing a reduced O2 adsorption energy and energy barrier, facilitated by lattice mismatch and the unique catalytic activity of single-atom Au. Notably, the FePt@Cu/Au structure demonstrates remarkable efficacy in tumor suppression and exhibits biodegradable properties, allowing for rapid excretion from the body. This dual attribute underscores its potential as a highly effective and safe cancer therapeutic agent.

Tuning oxygen vacancies via photoinduced defect engineering in plasma pre-treated TiO2 for efficient solar-light-driven oxidation of trace methane

Photocatalysis employing cost-effective commercial titanium dioxide offers an ideal solution for eliminating trace methane emissions from livestock and poultry farming. However, significant challenges such as the rapid recombination of photogenerated carriers, a limited light absorption spectrum, and weak adsorption capabilities considerably hinder the effectiveness of titanium dioxide in the photocatalytic treatment of trace methane. This study proposes a novel approach to activate plasma pre-treated N-doped commercial anatase TiO2 into dual-defect TiO2 (N-doped TiO2-x) featuring stable and controllable oxygen vacancies (OV) through photoinduced defect engineering. Characterizations of the photocatalyst confirm the successful creation of surface defects, further evaluated through solar-light-driven CH4 (ppm level) removal investigations. The yield of this N-doped TiO2-x in converting CH4 is 4.84 μmol h−1, 44 times greater than that of unmodified TiO2, significantly outperforming previous studies. UV–Vis diffuse reflection spectra, and photoluminescence indicate that the modified commercial anatase TiO2 possesses a narrower band gap, efficient photogenerated carrier separation, and enhanced charge transfer. Furthermore, density functional theory (DFT) calculations demonstrate that the synergistic effects of oxygen vacancies and N doping enhance the adsorption and activation of both O2 and CH4 in the rate-determining step of the reaction. This innovative strategy holds considerable promise for modifying various materials for more efficient photocatalytic applications.

DFT Study on the Janus ZrSSe Monolayer for Its Potential Application in NO Gas Sensing.

The growth of industry has resulted in increased global air pollution, necessitating the urgent development of highly sensitive gas detectors. In this work, the adsorption of the Janus ZrSSe monolayer for CO, CO2, NH3, NO, NO2, and O2 was studied by first-principles calculations. First, the stability of the ZrSSe monolayer is confirmed through calculations of cohesive energy and AIMD simulations. Furthermore, the calculations indicate that the Se layer exhibits higher selectivity and sensitivity toward gas molecules compared to the S layer. Specifically, among the gases adsorbed on the Se layer, NO has the shortest adsorption distance (1.804 Å), the lowest adsorption energy (-0.424 eV), and the greatest electron transfer (0.098 e). Additionally, density of states analysis reveals that adsorption of NO, NO2, and O2 on the Janus ZrSSe monolayer can induce a transition from a nonmagnetic to a magnetic state. The adsorption of NO not only alters the magnetic state but also induces a transition from a semiconductor to metal, which is highly advantageous for gas sensing applications. There results suggest that the Janus ZrSSe monolayer has the potential to serve as a highly sensitive detector for NO gas.