Stereoselective Research Articles

Derivatization of Undecahalogenated closo-Dodecaborates [B12X11NH3]- (X = F-I): Attaching Isocyanate, Amidinium, and Formamide Functionalities.

Halogenated closo-dodecaborates are very robust and versatile weakly coordinating anions for numerous applications. The introduction of additional substituents, e.g., pseudohalides, allows the tuning of their chemical and physical properties. In this report, the synthesis of the isocyanate-substituted closo-dodecaborates [B12X11(NCO)]2- (X = H, F-I) was investigated. In an attempt to synthesize the undecahalogenated derivatives, a selective and halogen-dependent reaction yielding boron clusters carrying the functional groups amidinium (-NHCHNMe2) and formamide (-NHC(O)H) was discovered. The halogenated anions were fully characterized by vibrational and NMR spectroscopy, mass spectrometry, and X-ray diffraction. Salts of the formamide-substituted anion [B12X11(NHC(O)H)]2- are surprisingly thermally stable in the condensed phase. In contrast, collision-induced dissociation in the gas phase reveals that the isolated dianion [B12X11(NHC(O)H)]2- in the gas phase preferentially loses water, while the protonated form, which was generated from decomposition of the tetraalkylammonium counterion [B12X11(NHC(O)H)H]-, tends to lose carbon monoxide. Possible reaction mechanisms are discussed.

Green synthesis of cobalt oxide nanoparticles (Co3O4NPs): Characterization and green light-driven photocatalytic aerobic oxidation of alkyl and aryl sulfides to the corresponding sulfoxides

In recent years, cobalt oxide nanoparticles (Co3O4NPs) have garnered significant attention due to their unique properties and wide range of applications, particularly in catalysis and environmental remediation. This study focuses on the green synthesis of Co3O4NPs using garlic extract as a bio-reducing and stabilizing agent, marking the first instance of employing this eco-friendly and cost-effective method. The synthesized nanoparticles were characterized using various techniques including SEM, EDX, FTIR, XRD, UV–Vis DRS, and BET analysis, revealing their spherical morphology, elemental composition, surface area, and optical properties. The primary application investigated was the photocatalytic aerobic oxidation of alkyl and aryl sulfides to sulfoxides under visible green light irradiation. The study meticulously optimized the reaction conditions, evaluating the effects of different solvents, light sources, and catalyst dosages. The optimal conditions were found to be a MeCN:H2O (5:1) solvent system, green LED light (535 nm), and 10 mg of Co3O4NPs catalyst with the highest TON of 12.5. Under these conditions, the catalyst demonstrated high efficiency, achieving up to 95% yield of sulfoxides with various substrates. Furthermore, the reusability of the Co3O4NPs was assessed through multiple catalytic cycles, showing excellent stability and consistent performance. Mechanistic studies indicated that the photocatalytic activity involves the generation of reactive oxygen species (ROS) such as superoxide anion radicals (O2.-) and singlet oxygen (1O2), with both holes and electrons playing crucial roles in the oxidation process. This research highlights the potential of green synthesized Co3O4NPs as effective and sustainable photocatalysts for selective oxidation reactions, offering a promising approach for environmentally benign chemical processes. The findings pave the way for further exploration of bio-derived catalysts in various industrial applications, promoting greener and more sustainable practices in chemical synthesis.

Influence of iron content in palladium catalysts supported on alumina and their reduction conditions on the hydrodechlorination of diclofenac in aqueous solutions

Using the method of wet impregnation of alumina with iron and palladium nitrates, 1Pd0.5Fe and 1Pd10Fe catalysts modified with iron oxides were prepared with a target content of 1 wt % Pd, 0.5 or 10 wt % iron. The catalysts were compared with each other and with the monometallic catalyst 1Pd in the hydrodechlorination (HDC) of diclofenac (DCF) in dilute aqueous solutions at 30°C in batch and flow reactors after high-temperature (320°C) and mild (30°C) reduction; the latter was carried out in a batch or flow reactor. Using X-ray photoelectron spectroscopy (XPS), it was shown that after reduction at 320°C the surface of catalysts contains mainly Pd0, Fe2+ and Fe3+. The surface Fe2+/Fe3+ ratio increases as the iron content decreases. The reduction of Pd2+ to Pd0 is possible already at 30°C, but it proceeds much worse on the surface of 1Pd0.5Fe compared to 1Pd10Fe. According to XPS data, temperature-programmed reduction and infrared spectroscopy of diffuse reflection of adsorbed CO, modification with iron oxides increases the palladium content on the surface compared to 1Pd, promotes the emergence of new Pd–O–Fe centers, and affects the ability of palladium to be reduced. These effects increase with increasing iron content. Iron-modified catalysts reduced at 320°C showed similar activity and stability in the conversion of DCP in flow-through and batch systems. Unlike 1Pd0.5Fe, the 1Pd10Fe catalyst is highly efficient and stable even after mild reduction at 30°C. Under flow conditions with comparable DCF conversion, it provides increased selectivity in the HDC reaction of diclofenac compared to 1Pd, which is also active in hydrogenation.

Data-Driven Approaches for Predicting Catalyst Performance in CO2 Hydrogenation

This paper explores the critical role of data collection and preparation in leveraging machine learning techniques for predicting catalyst performance in CO2 hydrogenation processes. As the global community seeks sustainable solutions to mitigate carbon emissions, understanding the efficiency of catalysts in converting CO2 into valuable chemicals becomes increasingly important. The study discusses various types of data utilized in this context, including both experimental and simulation data, while highlighting their significance in comprehensively understanding key factors such as reaction rates, selectivity, and catalyst stability. For instance, the ability of a catalyst to selectively produce desired products over others can significantly impact the overall economic viability of CO2 hydrogenation processes. Furthermore, stability data sheds light on the longevity and durability of catalysts, revealing insights into deactivation mechanisms that can occur due to factors like sintering, poisoning, or leaching of active sites. On the other hand, simulation data generated from advanced computational methods such as density functional theory (DFT) and molecular dynamics (MD) provides a deeper understanding of the electronic and structural properties of catalysts. These computational techniques allow researchers to predict reaction pathways, activation energies, and the behavior of intermediate species, thereby complementing experimental findings and guiding the design of more effective catalysts. The paper also emphasizes the importance of utilizing publicly available databases and collaborative research datasets, which serve to enhance data accessibility and foster scientific collaboration among researchers in the field. By pooling resources and sharing findings, the scientific community can accelerate the discovery and optimization of novel catalysts. Additionally, the study outlines essential steps in the data preparation process, including rigorous data cleaning, preprocessing, and feature selection, all of which are crucial for ensuring the quality and reliability of the data used in machine learning models. The paper discusses the implementation of cross-validation techniques and performance metrics that help evaluate and validate model predictions, ensuring that the developed models generalize well to unseen data.

Metal-Carbon Bond Heterolysis Energy Scale for Model Palladium Catalysts.

Thermodynamic studies of transition-metal intermediates are crucial for understanding of metal-catalyzed transformations. Herein, a series of arylpalladium cyanomethanides were synthesized and characterized. Their palladium-carbon bond heterolysis energies (ΔGhet(Pd-C)) were determined in DMSO for the first time by equilibrium methods. ΔGhet(Pd-C) values of 7.9-19.1 kcal/mol, located between the ΔGhet(Pd-O) and ΔGhet(Pd-N) scales previously established, are much smaller than the corresponding ΔGhet(C-H)s of phenylacetonitrile (30.0 kcal/mol). Linear free energy relationship (LEFR) analysis reveals insights into the structure-property relationship and the factor dictating the thermodynamics of metalation. These ΔGhet(Pd-X)s in combination with ΔGhet(X-H)s are successfully used to diagnose the reaction feasibility and selectivity of X-H bond activation.

Innovations in photocatalytic trifluoromethylation: Role of heterogeneous Bi4NbO8Cl in radical generation

Photocatalytic selective trifluoromethylation reactions have garnered significant attention, particularly for their applications in pharmaceuticals, agrochemicals, and materials science. However, existing heterogeneous catalysts such as graphitic carbon nitride, CdS nanorods, and Au@ZnO core–shell nanoparticles exhibit certain limitations, including low catalytic efficiency, inadequate selectivity, and demanding reaction conditions. To address these challenges, we have developed a novel heterogeneous photocatalyst, i.e., Bi4NbO8Cl, and systematically investigated its performance in visible-light-induced hydroxytrifluoromethylation of alkenes and trifluoromethylation of (hetero)aromatics. Notably, the Bi4NbO8Cl photocatalyst exhibits remarkable stability and reusability, maintaining its performance and structural integrity over five cycles. These findings highlight the economic and practical potential of Bi4NbO8Cl, positioning it as a promising candidate for industrial applications in photocatalysis.

Enhancing formate yield through electrochemical CO2 reduction using BiOCl and g-C3N4 hybrid catalyst

Electrochemical carbon dioxide (CO2) reduction with bismuth-based catalysts has been widely investigated in the recent few years. This is due to bismuth’s ability to perform selective electrochemical CO2 reduction reaction (eCO2RR) to an important C1 product, the formate (HCOO–). However, boosting the performance of such catalysts is a continuous investigation. In this work, enhancing the active sites for eCO2RR is investigated by forming nanocomposites with graphitic carbon nitride (g-C3N4). BiOCl is synthesized by a simple wet-chemical approach in the presence of glycine as size-controlling agent and formed into nanocomposites, which were characterized by Scanning Electron Microscopy (SEM), X-ray diffraction (XRD), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), Infrared (IR) Spectroscopy and N2 physisorption. Linear Sweep Voltammetry (LSV) in argon and CO2-saturated atmosphere showed higher current values in the case of CO2. Chronoamperometries (CA) were recorded at −1.06 V vs Reversible Hydrogen Electrode (RHE) for 5400 s obtaining Faradic Efficiencies (FE) varying in the range of 70–77 % depending on the nanocomposites’ composition. In fact, 52.1 wt% BiOCl/g-C3N4 formed the highest yields for formate (with also the highest rate of formation of formate) together with a minimal production of H2 and CO. The effect of nano-structuration induced by glycine, used as a size-controlling agent, to form nanoplates was crucial: microplates of BiOCl produced without glycine showed an FE of 4 %, reaching 85 % in the case of the nanoplates. Post-electrocatalysis characterization revealed the possible role of Bi2O2CO3 as the active phase for eCO2RR.

A Liquid Chromatography Coupled to Tandem Mass Spectrometry Method for Simultaneous Estimation of Saxagliptin and Avanafil: Application to Pharmacokinetic Drug‐Drug Interaction in Type 2 Diabetic Rat Model

ABSTRACTErectile dysfunction is a common complication of type 2 diabetes. The combination of saxagliptin and avanafil can effectively manage both conditions in individuals with type 2 diabetes. However, evaluating the potential pharmacokinetic interactions for co‐administration of saxagliptin and avanafil is crucial. Here, we developed a sensitive bioanalytical method for simultaneously quantifying saxagliptin and avanafil in rat plasma using liquid chromatography hyphenated to triple quadrupole mass spectrometry. The chromatographic separation of saxagliptin, avanafil, and irbesartan (internal standard) was achieved on an Aquity BEH C18 column (100 × 2.1 mm, 1.7 µm), using 0.1% formic acid in water and acetonitrile as mobile phase with the gradient elution at a flow rate of 0.2 mL/min. Mass detection was carried out using selective reaction monitoring mode, with the product ions for saxagliptin, avanafil, and irbesartan being 180.2, 375.1, and 207.1 m/z, respectively. The developed liquid chromatography coupled to tandem mass spectrometry method was validated as per the US Food and Drug Administration guidelines in rat plasma. The validation findings confirmed the method's robustness and suitability for accurate quantification of saxagliptin and avanafil in rat plasma with the limit of quantification of 1 ng/mL for both the drugs and were linear in the range of 1–2000 ng/mL. The study found no significant pharmacokinetic interaction between saxagliptin and avanafil, suggesting they can be safely co‐administered to patients with type 2 diabetes.

Engineering nitrogen vacancies and cyano groups into C3N4 nanosheets for highly efficient photocatalytic H2O2 production

Thermal oxidation of bulky carbon nitride (C3N4, CN) to expose more active sites is an important method to improve the activity of the as-prepared CN nanosheets. Unfortunately, the yield of thermal oxidation is low. Herein, we report dual-deficient CN (DDCN) ultrathin nanosheets engineered with nitrogen vacancies and cyano groups by two-step bottom-up thermal polymerization of belt-like melamine with a high yield of 65%. Featured with abundant exposed active sites, short charge migration distance, wide visible-light absorption, quick charge separation/transfer, enhanced oxygen adsorption ability and 2e oxygen reduction reaction selectivity, the DDCN exhibits a high H2O2 production rate of ∼1031 μmol g1 h1, which is 19.5 times that of CN (53 μmol g1 h1) under visible light irradiation (λ ≥ 420nm). Specifically, the apparent quantum yield (AQY) of DDCN reached 10.7% at 420nm. This study provides a facile dual-defect engineering method to develop highly efficient ultrathin CN-based photocatalysts.

Investigating the Reactivity and Selectivity of [3]Cumulenes via Double-Hybrid DFT.

We present an initial foundational theoretical investigation into the reactivity of [3]cumulenes, identifying key factors influencing the reaction selectivity using DLPNO-ωB97X-2/Def2-QZVPP. Our study demonstrates moderate to high selectivity among the three double bonds in substituted [3]cumulenes. Specifically, the [4 + 2] cycloaddition reaction is kinetically favored at the terminal π-bonds and thermodynamically favored at the central π-bond. In certain tetrasubstituted [3]cumulenes, enhanced and reversed kinetic selectivity is predicted. Our findings elucidate the reversed selectivity in tetrafluoro[3]cumulene, attributed to the reduced cumulene distortion energy, and predict similar selectivity in tetramethoxy[3]cumulene due to thermodynamic influences. Future research will focus on additional kinetic factors to enhance the stability and practical application of [3]cumulenes in chemical synthesis.

Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity

ABSTRACTSynthesis of novel benzothiazoles via intramolecular CS bond formation reactions is increasingly being explored since they have been found in a wide range of natural products and pharmaceutical agents. Sharma et al. reported the ruthenium‐catalyzed preparation of novel benzothiazole derivatives from N‐arylthiourea precursors, with a range of reaction yields and selectivity being observed. We have employed a density functional theory‐based computational model to investigate the reaction mechanism leading to the benzothiazole product and help uncover the origin of the differing experimental yields and substrate specificities. We proposed a modified mechanistic scheme where the rate‐determining step to be the synchronized breaking of the peroxide bond of the oxidizing agent with the concomitant proton‐coupled electron transfer from the haloarene urea and a Ru‐bound water molecule, not electrophilic RuC bond activation. Evidence for this being the rate‐determining step is (a) the barrier is consistent with a lack of kinetic isotope effects associated with the ortho‐H atom and (b) the computed rate‐determining barriers for 10 N‐arylthiourea substrates show good correlation with the observed yield.

Acidic and Alkaline pH Controlled Oxygen Reduction Reaction Pathway over Co‐N4C Catalyst

AbstractEnhanced oxygen reduction reaction (ORR) kinetics and selectivity are crucial to advance energy technologies like fuel cells and metal–air batteries. Single‐atom catalysts (SACs) with M‐N4/C structure have been recognized to be highly effective for ORR. However, the lack of a comprehensive understanding of the mechanistic differences in the activity under acidic and alkaline environments is limiting the full potential of the energy devices. Here, a porous SAC is synthesized where a cobalt atom is coordinated with doped nitrogen in a graphene framework (pCo‐N4C). The resulting pCo‐N4C catalyst demonstrates a direct 4e− ORR process and exhibits kinetics comparable to the state‐of‐the‐art (Pt/C) catalyst. Its higher activity in an acidic electrolyte is attributed to the tuned porosity‐induced hydrophobicity. However, the pCo‐N4C catalyst displays a difference in ORR activity in 0.1 m HClO4 and 0.1 m KOH, with onset potentials of 0.82 V and 0.91 V versus RHE, respectively. This notable activity difference in acidic and alkaline media is due to the protonation of coordinated nitrogen, restricted proton coupled electron transfer (PCET) at the electrode/electrolyte interface. The effect of pH over the catalytic activity is further verified by Ab‐initio molecular dynamics (AIMD) simulations using density functional theory (DFT) calculations.

One-step microwave-assisted synthesis of metal-free heteroatom-doped carbon catalyst for H2O2 electrosynthesis

This study reports on a one-step conversion of polyaniline into a metal-free heteroatom-doped carbon electrocatalyst through microwave heating. A high surface area carbonaceous structure forms after a total synthesis time of only 140 s, with the presence of nitrogen and oxygen functional groups, as confirmed by thorough spectroscopic analysis. This catalyst exhibits high activity (onset potential of 0.73 V vs. RHE), selectivity (82 %), and stability (over a 7.5-hour test period) for the electrochemical oxygen reduction reaction towards hydrogen peroxide in alkaline media. Microwave synthesis reduces heating time by 29-fold and energy consumption by 77-fold, while producing materials with high electrocatalytic efficiency comparable to those conventionally prepared at 700°C. The microwave and the conventionally synthesized heteroatom-doped carbon catalysts show similar electrochemical performances, which can be attributed to the presence of nearly identical nitrogen functional groups and surface area in the two samples. In contrast, the microwave and conventionally synthesized samples exhibit significant variations in their oxygen functional groups. These results suggest that nitrogen functional groups are the main active sites for alkaline hydrogen peroxide formation, while oxygen functional groups play a minor role in the catalytic activity. Our work brings a solid contribution to the debate regarding the active centers for hydrogen peroxide formation.

Prediction of catalytic performance of metal oxide catalysts for alkyne hydrogenation reaction based on machine learning

In the field of catalyst design, machine learning is gaining significant attention, especially in situations where data is limited. Facing this challenge, we have developed a neural network model that enhances predictive accuracy through the careful selection of catalyst descriptors and feature engineering, aiming to predict the conversion rate and selectivity of the acetylene semi-hydrogenation reaction. Our model has identified promising metal oxide catalysts, such as CuO, ZnO, and V2O5, for the acetylene semi-hydrogenation reaction, and these predictions have been experimentally validated. Among them, CuO achieved an acetylene conversion of 99.6 % and an ethylene selectivity of 90 % at 50–100°C, which is unprecedented at the reaction space velocity we tested. This high activity at relatively low temperatures indicates a more promising industrial application. Looking ahead, machine learning will play a pivotal role in catalyst design, accelerating the discovery and industrial application of new materials.

Optimizing bimetallic and multimetallic Cu-based catalysts by promoters for enhanced reverse Water-Gas Shift reaction: Insights and stability assessments

This study investigates bimetallic and multimetallic catalysts tailored for the reverse water gas shift (RWGS) reaction. Promoting with potassium and iron, while maintaining a constant copper content of 15 wt% on γ-alumina, revealed that bimetallic catalysts containing 7.5 wt% iron and 5 wt% potassium exhibit superior catalytic activity and stability. Among the multimetallic catalysts, the optimal composition was found to be in the 15 wt% Cu-5 wt% Fe-2.5 wt% K/γ-Al2O3 catalyst for the RWGS reaction. The prepared catalysts underwent assessments using various techniques such as N2 adsorption-desorption, XRD, H2-TPR, CO2-TPD, and FESEM. Stability assessments conducted over 72 hours showcased sustained long-term performance for the optimized catalysts, highlighting the influential role of the hierarchical structure. Mesopores extended the catalyst lifetime by reducing permeation limits, while macropores facilitated diffusion process, enhancing selectivity and stability. This hierarchical design also improved mass transfer, amplifying reaction rates. The synthesized catalysts exhibited exceptional specificity, demonstrating 100 % selectivity for the RWGS reaction. Particularly, under H2/CO2=1, these catalysts displayed remarkable carbon dioxide conversion rates, indicating potential for enhancing Cu-based catalysts in RWGS reactions by maximizing active sites.

Investigation of the Properties of Unsaturated Allyl Alcohol and its Oxidation Reaction Products

Abstract Organic substances in which the -OH group is directly attached to the carbon atom are called alcohols. Unsaturated alcohols are obtained by replacing the hydrogen of ethylene or acetylene-type compounds with a hydroxyl group. Allyl alcohol, the first representative of the class of unsaturated alcohols, contains oxygen. Allyl alcohol is used in optical resins, protective glasses, paints and coatings and polymer cross-linking agents, as well as in the production of pharmaceuticals, organic chemicals, plastics, herbicides, and pesticides. In organic chemistry, alcohols can be oxidized to aldehydes, ketones, carboxylic acids, and esters that carry a higher oxidation state of carbon. Therefore, the selective oxidation of alcohols is an important issue. The properties and selective oxidation reaction of allyl alcohol were investigated in the presented work.

Repurposing Copper(II)/THPTA as A Bioorthogonal Catalyst for Thiazolidine Bond Cleavage.

Metal-mediated chemical transformations are promising approaches to manipulate and regulate proteins in fundamental biological research and therapeutic development. Nevertheless, unlike bond-forming reactions, the exploration of selective bond cleavage reactions catalyzed by metals that are fully compatible with proteins and living systems remains relatively limited. Here, it is reported that Copper(II)/tris(3-hydroxypropyltriazolylmethyl)amine (THPTA), commonly used in copper-catalyzed azide-alkyne cycloaddition (CuAAC) reaction, can be repurposed as a new bioorthogonal catalyst for thiazolidine (Thz) bond cleavage. This process liberates an α-oxo-aldehyde group under physiological conditions, without requiring additional additives. To showcase the utility of this method, this simple catalyst system is coupled with genetic code expansion technology to achieve on-demand activation of genetically encoded Thz-caged α-oxo-aldehydes, enabling further functionalization of proteins. For the first time, this cell-compatible Thz uncaging reaction allows for the site-specific installation of α-oxo-aldehydes at the internal positions of proteins in phage and bacterial surface display systems, expanding the chemical space of proteins. Overall, this study expands the toolkit of bioorthogonal catalysts and paves the way for metal-promoted chemical reactions in living systems, potentially benefiting various applications in the future.

Multiphase nitrosation based on N2O3 intermediate and process intensification in a microflow reactor

Nitrosation of alcohols with nitrous acid is widely used to prepare alkyl nitrites, but the reaction mechanism and formation pathways of gaseous side products remain unclear. Here, we propose a nitrosation mechanism based on a highly reactive intermediate, dinitrogen trioxide (N2O3). The N2O3-based mechanism shows a lower energy barrier than the previously reported acid-catalyzed and nitrosyl cation mechanism. Furthermore, a microfluidic platform was established to investigate the gas–liquid-liquid reaction system and characterize the gas holdup of the multiphase reaction system. The results suggest that the reaction rate and selectivity primarily depend on the interfacial mass transfer of N2O3 between the aqueous-organic and gaseous-organic phases. A tubular microreactor was employed to intensify the nitrosation process of isopropanol. In contrast to the batch process operated by adding reactants dropwise in several hours, the product yield of 95 % can be achieved in a residence time of only 10 s in the microflow reactor.

The Role of Frustrated Lewis Pair in Catalytic Transfer Hydrogenation of Furfural using Nickel Single-Atom Catalysts: A Theoretical Study.

The burgeoning field of frustrated Lewis pair (FLP) heterogeneous catalysts has garnered significant interest in recent years, primarily due to their inherent ability to activate H-source molecules, such as H2, thereby facilitating hydrogenation reactions. However, the application of single metal atom catalysts incorporating FLP sites has been relatively under-explored. In this study, non-precious transition metal atoms were anchored onto a C2N framework with an intrinsic cavity and a defective N-C sheet. Theoretical calculations substantiated energy barriers as low as 0.10 eV for isopropanol activation, thereby positioning these catalysts as highly promising candidates for catalytic transfer hydrogenation of furfural. Electronic structure analyses revealed that the H-O bond breakage in isopropanol molecules was significantly facilitated by the presence of FLP sites within the catalysts. Notably, both Ni-C2N and Ni-N6-C demonstrated exceptional potential as selective catalysts for the hydrogenation of furfural into furfuryl alcohol, exhibiting remarkably low barriers of only 0.65-0.72 eV for the rate-determining steps, which are notably lower than those observed in many traditional catalysts. Theoretical investigations strongly imply that the construction of single atom catalysts with FLP sites could significantly enhance the activity and selectivity for hydrogenation reactions, thus stimulating the experimental synthesis of such catalysts.

Enhancing photocatalytic degradation of La-BiVO4 through bidirectional regulation of oxygen vacancy and the Mott-Schottky effect

Selective oxidation of photocatalysts is an important reaction, but catalytic capacity and reaction selectivity are usually contradictory. Herein, ultrafine La nanoparticles were introduced to regulate and control the coordination number and environment of Bi, and a catalyst was synthesized with oxygen defects (La-BiVO4) for Rhodamine degradation. Particularly, La-BiVO4 achieved a better reaction rate and selectivity under visible-light irradiation. The results revealed that the degradation rate of Rhodamine by La-BiVO4 reached 94.9 %. Additionally, the characterization and density functional theoretical calculation demonstrated that the Mott-Schottky effect in La-BiVO4 not only changed the BiVO4 electron density and boosted the visible-light-sensitivity, but also hastened the photogenerated charge migration and reduced the energy barrier. This study not only reveals the important role of optimizing single-atom coordination environment in generating free radicals in photocatalytic reactions, but also provides a reasonable degradation strategy for specific pollutants in the environment.