Separation Of Carriers Research Articles

Nickel Thiocarbonate Cocatalyst Promoting ZnIn2S4 Photocatalytic Hydrogen Evolution via Built-In Electric Field.

Cocatalysts play an important role in the field of photocatalysis by providing active sites and reducing reaction barriers to increase the reaction rates. However, efficient cocatalysts usually contain expensive noble metals, such as platinum. It is thus of great significance for practical applications in developing low-cost cocatalysts in photocatalysis. In this contribution, we reported a new cocatalyst nickel thiocarbonate (NiCS3) of ZnIn2S4 photocatalytic hydrogen evolution reaction (HER). It was found that the hydrogen production rate of the NiCS3/ZnIn2S4 composite can reach 15.4 mmol·h-1·g-1 under visible light when NiCS3 is composited with ZnIn2S4, which is more than three times that of the HER performance of ZnIn2S4 alone. The theoretical calculations suggested that the improvement of HER performance is rooted in the built-in electric fields in the NiCS3/ZnIn2S4 composite. The abundant Ni active sites in the NiCS3/ZnIn2S4 composite not only promote the separation and migration of photoinduced carriers but also allow a suitable Gibbs free energy of adsorbed H* (ΔGH*). This study indicated that NiCS3 has great potential to replace noble metals as a promising cocatalyst of ZnIn2S4 for photocatalytic hydrogen evolution.

Functionalized MXenes for Enhanced Visible-Light Photocatalysis: A Focus on Surface Termination Engineering and Composite Design

MXenes, a groundbreaking class of two-dimensional (2D) transition metal carbides, nitrides, and carbonitrides, have emerged as highly promising materials for photocatalytic applications due to their unique structural, electrical, and surface properties. These materials are synthesized by selectively etching the A layer from MAX phases, yielding compositions with the general formula Mn+1XnTx, where M is a transition metal, X represents carbon or nitrogen, and Tx refers to surface terminations such as –OH, –O, or –F. This review delves into the advanced synthesis techniques of MXenes, including fluoride-free etching and molten salt methods, and explores their potential in photocatalysis for environmental remediation. MXenes exhibit remarkable light absorption capabilities and efficient charge carrier separation, making them highly effective for the photocatalytic degradation of organic pollutants under visible light. Modulating their surface chemistry and bandgap via functional group modifications further enhances their photocatalytic performance. These attributes position MXenes as next-generation materials for sustainable photocatalytic applications, offering significant potential in addressing global environmental challenges.

Robust Coupling Between Piezoelectric Field and Interfacial Polarization in Layered Bismuth-Based Heterostructure for High-performance Piezocatalytic Water Splitting.

The creation of heterostructures with inherent interface polarization has been proven effective in enhancing piezocatalytic activity; however, developing efficient heterostructure piezocatalysts remains challenging, and the underlying mechanisms are not well understood. In this work, a stable Bi2WO6/BiOBr heterostructure with strong chemical binding is successfully constructed by exchanging double Br- with WO4 2- in hydrothermal reaction. The heterostructure demonstrates exceptional piezocatalytic hydrogen evolution reaction (HER) efficiencies of 0.75mmol g⁻¹ h⁻¹ in water and 2.28mmol g⁻¹ h⁻¹ in methanol solution, respectively, outperforming the majority of recently reported bismuth-based piezocatalysts. During piezocatalytic operations, a robust coupling between the stress-induced piezoelectric field and the inherent interfacial polarization is pivotal. This coupling results in a large intrinsic dipole moment, excellent piezoelectricity, and improved carrier separation and transfer. Additionally, the polar surface of heterostructure facilitates decreased Gibbs free energy, increased surface potential, and reduced charge transfer resistance, all of which contribute to the high-activity surface piezocatalytic reaction. This study introduces a simple and universal method for in situ construction of layered bismuth-based heterostructures with high piezocatalytic performance and offers valuable insights into the role of polarization coupling in piezocatalysis.

Molecular Engineering Spatially Separated Redox Centers Enable Efficient Piezo-Photocatalytic H2O2 Production.

Piezo-photocatalytic production of hydrogen peroxide (H2O2) from water and air is promising but still challenging as insufficient reaction active sites and low reaction efficiency. We have ingeniously applied molecular engineering methods to design an anthraquinone molecularly grafted metal-organic framework piezo-photocatalyst (denoted as UiO-66-AQ) for H2O2 generation from water and air. The catalyst achieves a peak H2O2 yield of 7872.4 μM g-1 h-1, primarily owing to the presence of spatially separated redox sites that enable simultaneously two-step single-electron water oxidation and two-electron oxygen reduction reactions. Notably, experimental and computational simulations confirm rapid carrier separation under the ligand-to-chain charge transfer mode. Electrons transfer to the AQ part and rapidly form internal peroxides for spontaneous oxygen reduction reaction while holes direct to the UiO-66 ligand for the water oxidation reaction. Additionally, a continuous flow tubular reactor with catalytic membranes made of UiO-66-AQ affords 96% removal of organic dyes through the self-Fenton process under visible light and vibrating water flow, confirming the significant potential of the catalyst for practical applications. This work deepens the understanding of directional carrier migration at piezo-photocatalytic spatial separation sites, opening new pathways for environmentally friendly and efficient H2O2 synthesis.

Molecular Engineering Spatially Separated Redox Centers Enable Efficient Piezo‐Photocatalytic H2O2 Production

Piezo‐photocatalytic production of hydrogen peroxide (H2O2) from water and air is promising but still challenging as insufficient reaction active sites and low reaction efficiency. We have ingeniously applied molecular engineering methods to design an anthraquinone molecularly grafted metal‐organic framework piezo‐photocatalyst (denoted as UiO‐66‐AQ) for H2O2 generation from water and air. The catalyst achieves a peak H2O2 yield of 7872.4 μM g‐1 h‐1, primarily owing to the presence of spatially separated redox sites that enable simultaneously two‐step single‐electron water oxidation and two‐electron oxygen reduction reactions. Notably, experimental and computational simulations confirm rapid carrier separation under the ligand‐to‐chain charge transfer mode. Electrons transfer to the AQ part and rapidly form internal peroxides for spontaneous oxygen reduction reaction while holes direct to the UiO‐66 ligand for the water oxidation reaction. Additionally, a continuous flow tubular reactor with catalytic membranes made of UiO‐66‐AQ affords 96% removal of organic dyes through the self‐Fenton process under visible light and vibrating water flow, confirming the significant potential of the catalyst for practical applications. This work deepens the understanding of directional carrier migration at piezo‐photocatalytic spatial separation sites, opening new pathways for environmentally friendly and efficient H2O2 synthesis.

Co Nanoparticles on MnO: Electron Transfer through Ohmic and S-Scheme Heterojunction for Photocatalytic Hydrogen Evolution.

The photocatalytic hydrolysis method represents a significant potential solution to the dual challenges of energy security and environmental sustainability. The selection of suitable photocatalytic materials and systems is of paramount importance for the successful implementation of photocatalytic hydrogen production technology. In this study, in situ reduction of Co nanoparticles on MnO was successfully performed by calcining MnCo-PBA. Furthermore, graphdiyne (GDY) was successfully introduced by physical agitation. The introduction of GDY reduced Co/MnO agglomeration and made the Co/MnO/GDY catalyst exhibit high activity in hydrogen production, with an optimum production rate of 2117.33 μmol·g-1·h-1, which was 4.88 and 2.67 times higher than that of GDY and Co/MnO, respectively. The results of the photoelectrochemical test indicate that the composite catalyst has a better photogenerated carrier separation efficiency. In situ X-ray photoelectron spectroscopy, density functional theory calculations, and electron paramagnetic resonance were used to investigate the electron transfer mechanism during the photocatalytic process, confirming the presence of an S-scheme heterojunction and an ohmic junction, which enhance the separation of photogenerated carriers. The GDY-based heterojunction catalyst constructed in this study has the potential to significantly enhance the hydrogen production activity of bimetallic catalysts.

A Coordination Polymer Gel as Dual Electrode Material: Photoelectrochemical Water Oxidation Coupled Dark CO2 Reduction to Ethanol

AbstractDeveloping photoelectrochemical catalysts to convert CO2 into chemical feedstocks presents a promising approach for clean energy storage by harnessing solar energy. This study examines the potential of a Zn‐based coordination polymer gel (CPG), incorporating terpyridine (TPY) and tetrathiafulvalene (TTF) moieties (Zn‐TPY‐TTF CPG), for artificial photosynthesis. In this novel approach, Zn‐TPY‐TTF CPG serves as both photoanode and dark cathode material in a photoelectrochemical (PEC) cell. When combined with BiVO₄ (BVO) nanostructures to fabricate a heterojunction photoanode, Zn‐TPY‐TTF CPG significantly enhances PEC water‐oxidation, delivering a fourfold increase in photocurrent density at 0.6 V versus Ag/AgCl compared to pristine BVO. Kelvin Probe Force Microscopy (KPFM) confirms improved carrier separation and transport due to favorable band alignment between BVO and Zn‐TPY‐TTF CPG. PEC CO₂ reduction experiments in an H‐cell demonstrate a remarkable 43% Faradaic efficiency for ethanol production at 1.4 V versus Ag/AgCl. The simultaneous water‐oxidation and CO₂ reduction capabilities of Zn‐TPY‐TTF CPG position it as a highly promising candidate for solar energy conversion. Operando FTIR and Raman spectroscopy reveal crucial reaction intermediates, while Density Functional Theory (DFT) calculations provide deeper insights into ethanol formation. This study highlights the potential of Zn‐TPY‐TTF CPG‐based PEC cells to mimic natural photosynthesis and produce valuable chemical products.

Recent Progress in g-C3N4-Based Photocatalysts for Organic Pollutant Degradation: Strategies to Improve Photocatalytic Activity

With unique photochemical properties, graphitic carbon nitride (g-C3N4) has gained significant attention for application in photocatalytic degradation of a wide range of organic pollutants. However, its performance is limited by the rapid electron–hole recombination and the relatively weak redox capability. Substantial progress has been made in the preparation of g-C3N4-based photocatalysts with enhanced photocatalytic activity. This review summarizes the recent advances in strategies to improve the photocatalytic activity of g-C3N4-based photocatalysts and their application in the photocatalytic degradation of organic pollutants. Morphology control, doping, functionalization, metal deposition, dye sensitization, defect engineering, and construction of heterojunctions can be used to improve the photocatalytic activity of g-C3N4 through promoting charge carrier separation, reducing the bandgap, and suppressing charge recombination. Furthermore, a range of oxidants, such as hydrogen peroxide and persulfate, can be coupled with g-C3N4-based photocatalysts to enhance the generation of reactive oxygen species and boost the photocatalytic degradation of organic pollutants. Precise control over the g-C3N4 structure during the synthesis process remains a challenge, and further improvements are required in photocatalyst stability and the mineralization rates of organic pollutants. More research and development effort is needed to address the existing challenges, refine the design of g-C3N4-based photocatalysts to improve their activity, and promote their practical application in pollutant degradation.

Construction of Ni–P/TiO2 Schottky heterojunction via photo-deposition to enhance photocatalytic hydrogen evolution activity

Photocatalytic hydrogen evolution (PHE) is sustainable and environmentally friendly. Titanium dioxide (TiO2) is commonly chosen as a photocatalyst of PHE due to its non-toxicity, robust stability, and superior photocatalytic activity. However, the efficacy of TiO2 is restricted by rapid electron–hole pair recombination, limited electron mobility, and sluggish surface reactions. To address these issues, we have synthesized a Ni–P alloy onto the surface of TiO2 (Ni–P/TiO2) using a safe and efficient photo-deposition method, thereby constructing a Schottky heterojunction photocatalyst. The construction of the heterojunction significantly reduces the recombination rates of photoinduced electron–hole pairs and enhances the charge transfer rates within the photocatalyst. Additionally, the incorporation of the Ni–P alloy increases the density of oxygen vacancies, providing abundant active sites for the reduction reaction. The metallic properties of the Ni–P alloy improve the overall light absorption capacity. As a result, Ni–P/TiO2 exhibits exceptional photocatalytic hydrogen production capability. When the mass ratio of the Ni–P alloy to TiO2 is 12 wt. %, the hydrogen evolution rate reaches its maximum value at 1654.2 μmol g−1 h−1. Furthermore, density functional theory calculations substantiate that the formation of an internal electric field between the Ni–P alloy and TiO2 facilitates electron migration and carrier separation. This investigation provides a promising strategy for constructing TiO2-based Schottky heterojunctions to improve the photocatalytic hydrogen evolution performance.

Constructing robust Z-type BiOBr/Br-doped g-C3N4 heterojunctions for visible light-assisted photocatalytic decontamination of norfloxacin

In order to remediate the environment in a green way, the development of new and effective photocatalytic heterojunctions has received great attention from researchers in recent years. Herein, we assembled BiOBr-decorated Br-doped g-C3N4 (BiOBr/BrCN) hybrid heterojunctions in different percentages (BiOBr content = 5–30 wt%) to achieve effective photocatalytic heterojunctions for visible-light-prompted degradation of antibiotic norfloxacin (NOR), in which reducing the photocarriers recombination rate. Obviously, BiOBr/BrCN composites endorsed greater photodecomposition performance of NOR under visible-light illumination. The 10 wt%BiOBr/BrCN photocatalyst decomposed 95.5 % of NOR in 1.5 h, which are approximately 2.5 and 1.7 times of enhancement compared with BrCN and BiOBr, respectively. The enlarged response to visible-light and the efficient separation of photo-induced carriers in the developed Z-system heterojunction between BiOBr and BrCN were behind the boosted photocatalytic activity. Besides, the trapping experiments demonstrated that both •O2− and h+ species take significant roles in the degradation of NOR antibiotic, which supports the proposed mechanism. In addition, the degradation efficiency displays an insignificant decrease after the fifth cycle, indicating that the synthesized BiOBr/BrCN photocatalyst system has a great stability for the practical applications.

NH2-MIL-125(Ti)/TiO2 heterojunction with non-disturbed dual reactive centers for synchronous photocatalytic removal of Cr(VI) and organic dyes.

Chromium (VI) (Cr(VI)) generally coexists with organic dyes in industrial effluents, posing a formidable challenge in water purification. Herein, NH2-MIL-125(Ti)/TiO2 Z-scheme heterojunction with intimate interfacial contact was synthesized for synchronous removal of pollutant in coexisting Cr(VI)/dyes system under simulated solar irradiation. Structural and optical investigations indicated that a well-defined interface was formed by establishing a Ti-N-C bond, facilitating the spatial separation of the photoexcited carriers of the Z-scheme heterojunction. The optimum NH2-MIL-125(Ti)/TiO2 nanocomposites show superior performance in photocatalytic removal of the pollutants in the Cr(VI) (5mg/L, 97.2%)/MB (40mg/L, 100%) coexistence systems within 120min, which is comparable to that in the single system. The electron spin resonance (ESR) tests, radicals scavenging experiments, and density functional theory (DFT) cannulations unveiled that TiO2 could serve as oxidation centers to generate hydroxyl radicals (•OH) for MB oxidation, while the NH2-MIL-125(Ti) with exposed Ti nodes could act as reduction centers to effectively adsorb Cr2O72- and inject photo-generated electrons (e-) to accomplish the in-site photoreduction of Cr(VI) into Cr(III) under illumination. Particularly, owing to the spatial separation and non-disturbed dual reactive centers, the reduction and oxidation processes could be well accommodated, which could allow MB and Cr(VI) to be removed synchronously. This work demonstrated the great potential of applying duel reactive centers to eliminate multipollutant simultaneously in the actual scenarios for wastewater treatment.

Facile Synthesis of Bandgap-Engineered N-Doped MgO/g-C3N4 Nanocomposites for Enhanced Sunlight-Driven Photocatalytic Degradation of Organic Dyes

This study tests the theory of using a p-n junction to inhibit the recombination of photo-generated electrons and holes in N-MgO/g-C3N4 for the photocatalytic degradation of methylene blue (MB) dye. While the use of n-type semiconductor junctions with g-C3N4 for bandgap narrowing is well-studied in dye degradation, this research explores the innovative application of nitrogen (N)-doped MgO to create a p-type junction with n-type g-C3N4. The N-MgO/g-C3N4 nanocomposites were designed and synthesized to leverage both the bandgap narrowing effect and the formation of a p-n junction. The results demonstrate that these nanocomposites can effectively degrade MB dye under sunlight, achieving over 90% degradation efficiency with a bandgap of 2.63 eV. Under high pH conditions, the degradation efficiency further increased to 94%. The enhanced photocatalytic activity of the N-MgO/g-C3N4 composite is attributed to the formation of a heterojunction, which facilitates efficient separation and transmission of photo-induced charge carriers. This study discusses the detailed mechanism of this enhanced activity, emphasizing the role of the p-n junction in promoting effective charge separation and transfer, thereby improving the photocatalytic performance under sunlight.

Efficient visible-light-driven removal of persistent antibiotics and synthetic dyes from wastewater using an engineered 2D/2D Bi2MoO6/NiAl-LDH S-scheme heterocatalyst with enhanced interfacial contact.

Highly efficient photocatalysts for degrading persistent antibiotics and synthetic dye pollutants under visible light are crucial for sustainable environmental remediation. In this study, we engineered a novel Bi2MoO6 (BMO)/NiAl-LDH (layered double hydroxide) hybrid catalyst with a unique 2D/2D heterostructure, optimized for the visible-light-driven elimination of ciprofloxacin (CPF) and hazardous synthetic dyes such as rhodamine B and methylene blue. The optimized BMO-30/LDH hybrid demonstrated exceptional photocatalytic performance, achieving nearly complete degradation of CPF and synthetic dyes with high mineralization efficiency, surpassing many previously reported state-of-the-art photocatalysts. This superior activity is primarily attributed to the formation of an S-scheme heterojunction, which enhances charge separation while maintaining strong redox potentials in both components. This mechanism enables the simultaneous generation of reactive O2•- and •OH radicals. The hybrid's enhanced efficiency is further driven by synergistic effects, including strong visible light absorption, a large surface area, and a well-integrated 2D/2D configuration with face-to-face interfacial contact. These structural features maximize charge carrier separation, reduce recombination, and ensure robust photocatalytic activity. Additionally, the hybrid exhibited excellent reusability, retaining over 93% of its initial activity after five cycles. This study introduces a novel approach to engineering advanced 2D/2D heterojunction photocatalysts, highlighting their potential for practical water treatment and environmental remediation applications.

Enhanced carrier separation and photocatalytic degradation of oxytetracycline via S-scheme MIL-53(Fe)/FeOCl heterojunction composites with peroxydisulfate activation

Enhanced carrier separation and photocatalytic degradation of oxytetracycline via S-scheme MIL-53(Fe)/FeOCl heterojunction composites with peroxydisulfate activation

Novel S-scheme loofah biochar/MoS2/g-C3N4 heterojunctions with efficient photogenerated carrier separation and transfer capability: Effect, mechanism and application

Novel S-scheme loofah biochar/MoS2/g-C3N4 heterojunctions with efficient photogenerated carrier separation and transfer capability: Effect, mechanism and application

In situ construction of S-scheme heterojunctions between BiOCl and Bi-MOF for enhanced photocatalytic CO2 reduction and pollutant degradation

Recently, photocatalytic technology has been widely used as a sustainable method to address environmental pollution issues. Herein, BiOCl/Bi-MOF (BOC/Bi-MOF) based semiconductor photocatalysts with S-scheme heterojunction were fabricated by an in situ growth method, and the photocatalytic activity of the materials was explored for CO2 reduction and pollutant degradation. As confirmed by density functional theory calculations and physiochemical characterizations, the established S-scheme heterojunction confers enhanced carrier separation efficiency and retention of redox capability to the BOC/Bi-MOF. Through an improved combination of charge separation and surface reactions, the prepared BOC/Bi-MOF efficiently reduces CO2 solely to CO. The heterojunction as catalyst is more durable and effective than any of its single component. The CO evolution rate of the optimized composite catalyst was 7.66 and 33.10 times of those of BiOCl and Bi-MOF, respectively. In addition, BOC/Bi-MOF exhibits a high efficiency in the photocatalytic degradation of the pollutant rhodamine B (RhB) in aqueous environments, and the pollutant was completely removed within 20 min. Due to the generation of interfacial potential differences, the internal electric field (IEF) generation at heterogeneous interfaces facilitates the separation and transfer of photogenic charges. This work demonstrated a practical and effective route for in situ growth of S-scheme heterojunctions with high efficiencies in CO2 reduction and RhB degradation.

Constructing artificial photosynthetic system based on graphdiyne double heterojunction to enhance REDOX capacity and hydrogen evolution efficiency

Although traditional type II heterojunction designs for artificial photosynthesis show promise for photocatalytic hydrogen production, their redox capacity is somewhat limited due to the spatial separation of hydrogen evolution and oxidation reactions at less favorable sites. To overcome this limitation, ohmic junctions based on type II heterojunctions have been designed to enhance hydrogen evolution by transferring electrons to the metal component. In this study, a copper powder graphdiyne (Cu-GDY) composite catalyst with ohmic angle contact was synthesized by coupling copper foil with hexa-hexylbenzene. Incorporating Cu-GDY into CoGdO3 results in an interleaved band structure forming a type II heterojunction at the contact interface. This configuration overcomes the issue of the unfavorable conduction band position of CoGdO3, thereby promoting charge transfer. The internal electric field created by the Fermi level difference between Cu-GDY and CoGdO3, increase in REDOX capacity is the main reason for the increase of carrier separation rate. In addition, the plasmonic properties of copper expand the active reaction sites and promote the hydrogen evolution reaction. The composite catalyst exhibits b a hydrogen production rate that is 10.5 times higher than that of the individual catalysts. This work demonstrates that the formation of two distinct contact interfaces between Cu-GDY and CoGdO3 significantly improves the electron transfer and hydrogen evolution performance.

3D N-heterocyclic covalent organic frameworks for urea photosynthesis from NH3 and CO2

Artificial photosynthesis of urea from NH3 and CO2 seems to remain still essentially unexplored. Herein, three isomorphic three-dimensional covalent organic frameworks with twofold interpenetrated ffc topology are functionalized by benzene, pyrazine, and tetrazine active moieties, respectively. A series of experiment results disclose the gradually enhanced conductivity, light-harvesting capacity, photogenerated carrier separation efficiency, and co-adsorption capacity towards NH3 and CO2 in the order of benzene-, pyrazine-, and tetrazine-containing framework. This in turn endows tetrazine-containing framework with superior photocatalytic activity towards urea production from NH3 and CO2 with the yield of 523 μmol g−1 h−1, 40 and 4 times higher than that for benzene- and pyrazine-containing framework, respectively, indicating the heterocyclic N microenvironment-dependent catalytic performance for these three photocatalysts. This is further confirmed by in-situ spectroscopic characterization and density functional theory calculations. This work lays a way towards sustainable photosynthesis of urea.

Deep Learning-Assisted Fluorescence Single-Particle Detection of Fumonisin B1 Powered by Entropy-Driven Catalysis and Argonaute.

Timely and accurate detection of trace mycotoxins in agricultural products and food is significant for ensuring food safety and public health. Herein, a deep learning-assisted and entropy-driven catalysis (EDC)-Argonaute powered fluorescence single-particle aptasensing platform was developed for ultrasensitive detection of fumonisin B1 (FB1) using single-stranded DNA modified with biotin and red fluorescence-encoded microspheres as a signal probe and streptavidin-conjugated magnetic beads as separation carriers. The binding of aptamer with FB1 releases the trigger sequence to mediate EDC cycle to produce numerous 5'-phosphorylated output sequences, which can be used as the guide DNA to activate downstream Thermus thermophilus Argonaute (TtAgo) for cleaving the signal probe, resulting in increased number of fluorescence microspheres remaining in the final reaction supernatant after magnetic separation. Subsequently, through fast and accurate counting of red bright particles in the captured confocal fluorescence images from the supernatant via a YOLOv9 deep learning model, the sensitive and specific detection of FB1 could be realized. This approach has a limit of detection (LOD) of 0.89 pg/mL with a linear range from 1 pg/mL to 100 ng/mL, and satisfactory recovery (87.2-113.5%) in real food samples indicates its practicality. The integration of the aptamer and EDC with TtAgo broadens the target range of Argonaute and enhances sensitivity. Furthermore, incorporating deep learning significantly improves the analytical efficiency of single-particle detection. This work provides a promising analytical strategy in biosensing and promotes the application of fluorescence single-particle detection in food safety monitoring.

Efficient defect passivation and charge extraction with 2-cyano-5-fluorobenzyl bromide interface modification for hole-transporting layers-free CsPbIXBr3−X perovskite solar cells

Abstract Fully inorganic metal halide perovskite solar cells (PSCs) have become an emerging research hotspot in photovoltaics due to their high efficiency and excellent thermal stability. Unfortunately, HTL-free CsPbIXBr3−X devices suffer from surface traps on the perovskite films, which severely limits the power conversion efficiency and operational stability of the devices. In this work, we propose a multifunctional passivator, 2-cyano-5-fluorobenzene bromide molecule (2-C-5-FB), to passivate perovskite films by post-treatment, aiming to improve the quality of perovskite films, reduce interfacial defects and non-radiative complexes, enhance carrier separation kinetics, and improve the extraction of carriers, thus improving device performance. The C≡N in the molecular structure immobilizes the undercoordinated Pb2+ ions, thus passivating the defects in the perovskite films. In addition, the Br atoms on the ring can with the [PbI6]4− backbone through halogen bonding, and the F atoms form Pb-F and Cs-F, which can effectively reduce the film defects. We prepared passivated devices with the structure of FTO/TiO2/CsPbIXBr3−X/2-C-5-FB/Carbon, and the PCE of the passivated devices was improved compared with the pristine devices, and the cell efficiency was increased from 7.84% to 9.21% with a light intensity of 100 mW cm−2, and the stability of the devices was also improved. The experimental results indicate that the use of 2-cyano-5-fluorobenzene bromide passivation strategy has a positive effect on the performance enhancement of the perovskite devices, and is an effective way to realize efficient and stable PSCs.