Catalytic Reaction Research Articles

Plasmonic Supramolecular Nanozyme-Based Bio-Cockleburs for Synergistic Therapy of Infected Diabetic Wounds.

Diabetic wounds are a major devastating complication of diabetes due to hyperglycemia, bacterial invasion, and persistent inflammation, and the current antibiotic treatments can lead to the emergence of multidrug-resistant bacteria. Herein, a bimetallic nanozyme-based biomimetic bio-cocklebur (GNR@CeO2@GNPs) is designed and synthesized for diabetic wound management by depositing spiky ceria (CeO2) shells and gold nanoparticles (GNPs) on a gold nanorod (GNR) nanoantenna. The plasmonic-enhanced nanozyme catalysis and self-cascade reaction properties simultaneously boost the two-step enzyme-mimicking catalytic activity of GNR@CeO2@GNPs, leading to a significant improvement in overall therapeutic efficacy rather than mere additive effects. Under the glucose activation and 808nm laser irradiation, GNR@CeO2@GNPs material captures photons and promotes the transfer of hot electrons from GNR and GNPs into CeO2, realizing a "butterfly effect" of consuming local glucose, overcoming the limited antibacterial efficiency of an individual PTT modality, and providing substantial reactive oxygen species. In vitro and in vivo experiments demonstrate the material's exceptional antibacterial and antibiofilm properties against Gram-negative and Gram-positive bacteria, which can reduce inflammation, promote collagen deposition, and facilitate angiogenesis, thereby accelerating wound healing. This study provides a promising new strategy to develop plasmonic-enhanced nanozymes with a catalytic cascade mode for the antibiotic-free synergistic treatment of infected diabetic wounds.

Unraveling the Oxygen Vacancy-Performance Relationship in Perovskite Oxides at Atomic Precision via Precise Synthesis.

Understanding the fundamental effect of the oxygen vacancy atomic structure in perovskite oxides on catalytic properties remains challenging due to diverse facets, surface sites, defects, etc. in traditional powder catalysts and the inherent structural complexity. Through quantitative synthesis of tetrahedral (LaCoO2.5-T), pyramidal (LaCoO2.5-P), and octahedral (LaCoO3) epitaxial thin films as model catalysts, we demonstrate the reactivity orders of active-site geometrical configurations in oxygen-deficient perovskites during the CO oxidation model reaction: CoO4 tetrahedron > CoO6 octahedron > CoO5 pyramid. Ambient-pressure Co L-edge and O K-edge XAS spectra clarify the dynamic evolutions of active-site electronic structures during realistic catalytic processes and highlight the important roles of defect geometrical structures. In addition, in situ XAS and resonant inelastic X-ray scattering spectra and density functional theory calculations directly reveal the nature of high reactivity for CoO4 sites and that the derived shallow-acceptor defect levels in the band structure facilitate the adsorption and activation of reactive gases, resulting in more than 23-fold enhancement for catalytic reaction rates than CoO5 sites.

A plasma-catalytic system with MgO/NiO/Ni cathode for SF6 degradation

In this work, a plasma-catalytic system in DC discharge with MgO/NiO/Ni (MNN) cathode is proposed for the degradation of SF6 greenhouse gas. The discharge power with MNN cathode is significantly increased compared with Ni cathode due to its good electron emission characteristics, and an effective and stable SF6 degradation performance is achieved in this multi-needle plate discharge system. Besides, surface discharge occurs on the MNN cathode in addition to the needle tips, which is believed to be conducive to the catalytic decomposition of SF6 on the MgO surface. Nontoxic products of MgF2 and MgSO4 are detected on the MgO layer after discharge from various characterizations (XRD, XPS, FTIR and Raman, etc.), suggesting that there is a series of catalytic reactions between SF6/intermediates and MgO. The addition of appropriate O2 (O2:SF6 = 1:1) in the background is not only conducive to the defluorination decomposition of SF6 in ionization region, but also O atom generated from O2 discharge promotes the formation of MgF2 and MgSO4, thus resulting in an effective SF6 degradation performance. Then, the possible degradation mechanism of SF6 in gas phase and on the MgO layer is discussed and the possible degradation pathways are proposed. This research first demonstrates the effectiveness of enabling degrading SF6 gases in a plasma-catalytic system with MNN cathode.

Ozone-Catalytic Treatment of Automotive Exhaust

In the paper, an original design of an ozone-catalytic device, in which the process of ozone formation occurs directly inside the catalyst monolith of the honeycomb structure, is proposed for solving the problem of exhaust gases purification at the "cold start" of an automobile engine. For the considered device, various regimes of operation were examined, and the equations allowing us to calculate the concentrations of ozone depending on time were obtained. The developed mathematical model shows a significant decrease in ozone concentration after the "cold start" is over and the temperature of the exhaust gases increases, because of changes in the balance of various chemical reactions. Thus, the ozone concentration is maximum during a cold start, precisely when the lower temperatures do not allow other reactions than those of oxidation of toxic gases with ozone, and decreases by the time the catalytic unit warms up, when effective neutralization of toxic impurities becomes possible without the participation of ozone. The results of the mathematical modeling were confirmed by testing this device for purifying exhaust gases of a YaMZ-238M2 engine. The test results show that the use of ozone-catalytic reactions significantly increases the efficiency of neutralizing toxic impurities under cold start conditions, compared to the case when only catalytic reactions with oxygen without the participation of ozone are used.

Engineering Active Sites of Metal/Metal Oxide Catalysts by Oxide Ligand Overlayers

Engineering sites of supported metal catalysts is essential to enhancing activity and selectivity. Such enhancement is typically achieved by particle size modification, surface alloying, or attaching molecular ligands. Yet, control strategies for complex, multifunctional molecules and catalysts, where selectivity is crucial, are lacking. Here, we demonstrate that submonolayer WOx with tunable coverage preferentially decorates well‐coordinated Pt terrace sites as a stable ligand. By combining experimental kinetics with probe molecules, in situ spectroscopies, and first‐principles modeling, we show that the WOx coverage on Pt modifies the metal‐to‐acid site balance while retaining the acid strength intact and results in optimal reactivity for metal‐acid catalyzed reactions at a specific metal, size, and support‐dependent WOx coverage. The oxide can also alter the reactant adsorption mode, reversing selectivity and pathways from terrace‐ to step‐dominated, as evidenced in furfural decarbonylation and hydrogenation. The insights open avenues for improving metal/metal oxide catalysts beyond the specific system.

Catalytic hydrothermal reaction of biomass and its application in blast furnace injection: Physicochemical, conversion mechanism, combustion behavior

This study employs a combination of experimental research and computational fluid dynamics (CFD) simulation to evaluate the optimal conditions for catalytic hydrothermal carbonization suitable for blast furnace injection. Through FTIR spectroscopy, Raman spectroscopy, ICP analysis, and combustion kinetics analysis, the physical and chemical properties of the hydrochar were determined. Subsequently, these properties along with kinetic parameters were applied to an improved CFD model to compare the flow patterns and combustion performance of hydrochar with PCI coal in blast furnaces. The results indicate that the optimal HTC conditions are identified at 300 °C with FeCl3 catalysis, yielding hydrochar (HTC-300-FeCl3) characterized by a calorific value of 32.10 MJ/kg, 98 % K element removal, and enhanced carbonaceous structure ordering. This is attributed to the addition of FeCl3 effectively enhances the generation of hydroxyl radicals in the aqueous phase and promotes deoxygenation and hydrogenation reactions in the solid phase, improving the quality of hydrochars. In addition, CFD model shows that the HTC-300 FeCl3 exhibits a higher burnout (86.2 %) and average gas temperature (2383.1 K) compared to PCI coal, indicating its greater potential as a PCI coal substitute in BF injection.

Study of Heavy Oil In-situ Combustion with Copper Biocatalysts: Kinetics and Thermodynamic Aspects of High-Temperature Oxidation Reactions

In-situ combustion is considered an efficient thermally enhanced oil recovery method. However, the combustion front stabilization remains a challenge for the scientific community. The present study examines the efficacy of copper tall oil (Cu-TO) and copper sunflower oil (Cu-SFO) on heavy oil high-temperature oxidation reactions, which are believed to solve this challenge. We applied non-isothermal differential scanning calorimetry (DSC) analyses combined with an isoconversional kinetic approach in order to calculate kinetic parameters, thermodynamic functions, and the effective rate constant of these reactions. The obtained results demonstrated that both catalysts are able to reduce the activation energies and shift oxidation regions to lower temperatures, with Cu-SFO showing superior performance. Kinetic predictions further supported these findings and revealed that the selected catalysts contributed significantly to decreasing oxidation times across all conversion ranges. Additionally, thermodynamic analyses indicated that Cu-SFO facilitated a more ordered and energetically favorable oxidation process, as demonstrated by increasingly negative entropy values and consistently lower Gibbs free energy. The research highlights the Cu-SFO catalyst exceptional ability to accelerate the transition from low-temperature to high-temperature oxidation while maintaining high catalytic activity. Taken together all these results, this research work contributes to provide comprehensive insights from the kinetic and thermodynamic analysis that reveal unique catalytic effects and reaction mechanisms, presenting an approach to stabilize combustion front and improve heavy oil recovery efficiency, addressing a critical challenge in the field of in-situ combustion.

Spin-dependent activity of cobalt contained hydroxy double perovskite for efficient antibiotic removal via peroxymonosulfate activation

Cobalt-containing catalysts exhibit good performance in the advancement of efficient catalytic oxidation reactions. However, achieving an optimal balance between reaction kinetics and reactant adsorption that is governed by the spin states of Co ions remains a significant challenge. This study aims to develop a convenient compositional tuning strategy to achieve such balance in stable CoxZn1-xSn(OH)6 perovskite hydroxides. The effect of varying spin state on peroxymonosulfate activation and tetracycline hydrochloride removal is systematically investigated. The magnetic properties analysis reveals that the content of high-spin Co2+ ions in octahedral site increases with Co content (x) and reaches 59.5 % in Co0.5Zn0.5Sn(OH)6. Experimental results and DFT calculations reveal that the spin state transition of Co2+ ions enhances the interaction between Co and O atoms. This enhanced interaction not only improves the reactivity due to the formation of highly covalent Co-OH bonds that serve as catalytically activated charge transfer channels, but also optimizes the suitable adsorption energy of PMS molecules at −3.52 eV for Co0.5Zn0.5Sn(OH)6. Consequently, Co0.5Zn0.5Sn(OH)6 shows superior catalytic activity, achieving nearly 100 % antibiotic removal efficiency within just 10 min, surpassing previously reported catalysts. These findings underscore the potential of compositional tuning spin states of transition metal ions in advancing oxidation processes and designing innovative catalysts.

Unlocking of Hidden Mesopores for Enzyme Encapsulation by Dynamic Linkers in Stable Metal-Organic Frameworks.

Mesoporous metal-organic frameworks (MOFs) are promising supports for the immobilization of enzymes, yet their applications are often limited by small pore apertures that constrain the size of encapsulated enzymes to below 5 nm. In this study, we introduced labile linkers (4,4',4''-(2,4,6-boroxintriyl)-tribenzoate, TBTB) with dynamic boroxine bonds into mesoporous PCN-333, resulting in PCN-333-TBTB with enhanced enzyme loading and protection capabilities. The selective breaking of B-O bonds creates defects in PCN-333, which effectively expands both window and cavity sizes, thereby unlocking hidden mesopores for enzyme encapsulation. Consequently, this strategy not only increases the adsorption kinetics of small enzymes (<5 nm) such as cytochrome c (Cyt C) and horseradish peroxidase (HRP), but also enables the immobilization of various large-sized enzymes (>5 nm), such as glycoenzymes. The glycoenzymes@PCN-333-TBTB platform was successfully applied to synthesize thirteen complex oligosaccharides and polysaccharides, demonstrating high activity and enhanced enzyme stability. The dynamic linker-mediated enzyme encapsulation strategy enables the immobilization of enzymes exceeding the inherent pore size of MOFs, thus broadening the scope of enzymatic catalytic reactions achievable with MOF materials.

Unlocking of Hidden Mesopores for Enzyme Encapsulation by Dynamic Linkers in Stable Metal‐Organic Frameworks

AbstractMesoporous metal‐organic frameworks (MOFs) are promising supports for the immobilization of enzymes, yet their applications are often limited by small pore apertures that constrain the size of encapsulated enzymes to below 5 nm. In this study, we introduced labile linkers (4,4′,4′′‐(2,4,6‐boroxintriyl)‐tribenzoate, TBTB) with dynamic boroxine bonds into mesoporous PCN‐333, resulting in PCN‐333‐TBTB with enhanced enzyme loading and protection capabilities. The selective breaking of B−O bonds creates defects in PCN‐333, which effectively expands both window and cavity sizes, thereby unlocking hidden mesopores for enzyme encapsulation. Consequently, this strategy not only increases the adsorption kinetics of small enzymes (&lt;5 nm) such as cytochrome c (Cyt C) and horseradish peroxidase (HRP), but also enables the immobilization of various large‐sized enzymes (&gt;5 nm), such as glycoenzymes. The glycoenzymes@PCN‐333‐TBTB platform was successfully applied to synthesize thirteen complex oligosaccharides and polysaccharides, demonstrating high activity and enhanced enzyme stability. The dynamic linker‐mediated enzyme encapsulation strategy enables the immobilization of enzymes exceeding the inherent pore size of MOFs, thus broadening the scope of enzymatic catalytic reactions achievable with MOF materials.

Construction of LDH-derived CoNiP modified W/Z-CdS homojunction for improved photocatalytic hydrogen evolution: Achieving broad solar light response and multiple phases charge transfer

Heterojunction engineering represents a robust strategy for accelerating carrier transfer, thereby enhancing the activity of photocatalytic hydrogen evolution. In this work, a series of innovative CoNiP@W/Z-CdS heterojunctions were prepared for the purpose of investigating the photocatalytic hydrogen evolution activity under visible light-driven. To achieve high efficiency, lamellar CoNiP was first synthesized through the phosphatisation of CoNi LDH precursor. Subsequently, the W/Z-CdS homojunction was in-situ grown on the CoNiP via the hydrothermal method, resulting in the formation of the CoNiP@W/Z-CdS homojunction/heterojunction. The hydrogen evolution rate of 3% CoNiP@W/Z-CdS composite reaches 60.6 mmol/g/h, which is 3.6 times, 7.0 times and 11.9 times higher than that of W/Z-CdS, W-CdS and Z-CdS, respectively. The enhanced photocatalytic performance of 3% CoNiP@W/Z-CdS can be attributed to the introduction of an ultra-thin CoNiP bimetallic phosphide as cocatalyst, which increases the specific surface area to provide a large number of active sites for the catalytic reaction, and broadens the absorption range of sunlight. In particular, the synergistic effect between homojunction and Schottky junction in 3% CoNiP@W/Z-CdS further accelerates separation and migration rate of double interfacial carriers, improving photocatalytic H2 rate. This work offers a new perspective for the rational design of three-phase binary photocatalysts with high activity and stability.

Engineering Active Sites of Metal/Metal Oxide Catalysts by Oxide Ligand Overlayers.

Engineering sites of supported metal catalysts is essential to enhancing activity and selectivity. Such enhancement is typically achieved by particle size modification, surface alloying, or attaching molecular ligands. Yet, control strategies for complex, multifunctional molecules and catalysts, where selectivity is crucial, are lacking. Here, we demonstrate that submonolayer WOx with tunable coverage preferentially decorates well-coordinated Pt terrace sites as a stable ligand. By combining experimental kinetics with probe molecules, in situ spectroscopies, and first-principles modeling, we show that the WOx coverage on Pt modifies the metal-to-acid site balance while retaining the acid strength intact and results in optimal reactivity for metal-acid catalyzed reactions at a specific metal, size, and support-dependent WOx coverage. The oxide can also alter the reactant adsorption mode, reversing selectivity and pathways from terrace- to step-dominated, as evidenced in furfural decarbonylation and hydrogenation. The insights open avenues for improving metal/metal oxide catalysts beyond the specific system.

How the Most Neglected Residual Species in MOF-Based Catalysts Involved in Catalytic Reactions to Form Toxic Byproducts.

In recent years, multifarious new materials have been developed for environmental governance. Thereinto, metal organic framework (MOF)-based catalysts have been widely employed for heterogeneous catalysis because of their high porosity to confine noble metal particles faraway from aggregation. However, the potential reactions between residual species from the material synthesis process and target pollutants, which could form highly toxic byproducts, are often neglected. Herein, we took the widely used Zr-MOF, UiO-66, with highly thermal stability supported Pd catalysts as the example to investigate how the residual species in catalysts are involved in aromatic volatile organic compounds (VOCs) degradation reaction. The results showed that residual Cl species originated from the ZrCl4 metal precursor participated in the VOC degradation reaction, leading to the production of various chlorine-containing byproducts, even the hypertoxicity dioxin precursor, dichlorobenzene. Meanwhile, the chlorination mechanism for the formation of chlorine-containing byproducts was revealed by density functional theory calculation. Furthermore, the highly efficient residual Cl removal approaches are proposed. Importantly, the migration and transformation of residual Cl during the degradation of five benzene series VOCs are comprehensively studied and elucidated. We anticipate that these findings will raise alarm about the neglected issue of residual species in MOF-based catalysts for heterogeneous catalysis, especially environmentally friendly catalysis.

Synthesis, Structure, and Catalytic Reactivity of Bioinspired Models of Calcium‐ and Lanthanide‐Dependent Methanol Dehydrogenase

AbstractIt has been a long‐standing goal for chemists to develop selective catalytic oxidation systems with molecular oxygen as a green terminal oxidant from the inspiration of active sites in natural metalloenzymes. Lanthanide‐centered methanol dehydrogenase (Ln‐MDH), which contains the same pyrroloquinoline quinone (PQQ) redox cofactor as the analogous calcium‐based MDH (Ca‐MDH) and exhibits good reactivity in alcohol oxidation, was discovered in 2011 and aroused extensive research interest during the past decade. In this review, we present the progress in the bioinorganic and biomimetic chemistry of the metal‐PQQ‐MDH that includes (1) an introduction of the structure, synthesis, and property of the coenzyme PQQ, the metal‐PQQ active sites, the two commonly believed mechanisms of alcohol oxidation, and the insights from computation chemistry; (2) representative structures and the alcohol oxidation mechanism of Ca‐MDH inspired transition‐metal models from an earlier time to around 2000; (3) the developments in the ligand modifications, coordination chemistry, and catalytic alcohol oxidation of the model systems of Ln‐MDH from 2011 to June 2024; and (4) other biological or chemical metal‐PQQ‐like systems and the applications in broader fields. Finally, the challenge and opportunity in the bioinspired catalytic oxidation systems, as well as the clarification of the enzymatic mechanism, were mentioned.

Mixed-Linker Zr-Metal-Organic Framework with Improved Lewis Acidic Sites for CO2 Fixation Reaction Catalysis.

Applying the mixed-linker strategy in synthesizing metal-organic frameworks (MOFs) has drawn considerable attention as a heterogeneous catalyst owing to their easy synthesis and different functional ligands in their frameworks. Following this strategy, we have developed a mixed linker Zr(IV)-based MOF, [Zr6O4(OH)4(FUM)n(PZDC-NO2)6-n] (PZDC-NO2 = 4-nitro-3,5-pyrazoledicarboxylic acid, FUM = fumaric acid) denoted as MOF-801(PZDC-NO2) synthesized via this strategy which possess an electron-withdrawing group (-NO2) on secondary linkers. The MOF-801(PZDC-NO2) has been fully characterized via various analyses, such as Fourier transform infrared, powder X-ray diffraction, 13C/1H nuclear magnetic resonance, XPS, TGA, and N2 adsorption/desorption, SEM, EDX, etc. By considering the concurrent existence of acid-base active sites and the synergistic role of these sites, this mixed-linker MOF was used as a catalyst for the cycloaddition reaction of CO2 and epoxides under mild without-solvent conditions. MOF-801(PZDC-NO2) displays significant catalytic performance by producing the highest catalytic conversion of epoxide to cyclic carbonate (93%) with a turnover number of 130.7 in 8 h reaction time and 100 °C temperature under low-pressure CO2 pressure. The mixed-linker Zr-MOF exhibits exceptional stability and reusability, maintaining its structure and functionality after consecutive cycles of utilization. Finally, the reaction mechanism was further investigated by density functional theory calculations. The total energy of the reactants, intermediates, and products involved in the process.

Effect of yttrium doping on the properties of Nickel-Iron multiphase heterostructures at high current conditions

Transition metal selenides hold great promise for producing clean hydrogen energy from water electrolysis, but it is not clear how transition metal elements can improve the stability of catalyst performance at high current levels. This work presents the use of nickel foam (NF) as a hydrothermal selenium substrate for yttria-doped multiphase bifunctional catalysts (Y-MSex/NF; M = Ni, Fe). Under high current circumstances, the linked structure of nanosheets and nanoscale microspheres created by hydrothermal selenium enhanced the catalytic reaction area and demonstrated exceptional performance. The overpotentials of the catalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) were 350 mV and 340 mV, respectively, at a current density of 1000 mA cm−2(j1000). Moreover, stable operation in 1.0 M potassium hydroxide at a current density of 100 mA cm−2for 50 h further demonstrated the good electrocatalytic stability. Demonstrate the potential of selenides doped with the rare earth element yttrium for total water decomposition applications.

Intrinsic reactivity of stoichiometric IrO2(1 1 0) surface toward oxidative coupling of methane

This study investigates the oxidative coupling of methane on the IrO2(110) surface using TPRS simulations informed by DFT-derived data. We discover that the efficiency of the IrO2(110) surface in generating ethylene is strongly influenced by methane surface coverage. Our simulations reveal that the presence of surface hydroxyl group enhances the yield of C2+ species from methane oxidation, but this effect is counteracted at high methane coverages due to the accelerated formation of CH2OH. In addition, the study reveals that slight modifications in energy barriers at the branching point (C2H4 formation vs. CH2OH formation) significantly affect C2H4(g) production from the simulation, underscoring the importance of precise energetic data for accurate catalytic reaction predictions. The results have broader implications for reactions and catalysts where branching point selectivity determines high-value product yields. Thus, combining surface science with computational analysis is crucial for accurately determining energy profiles of key steps at the branching points.

Mechanistic studies on phosphine-catalyzed [4 + 3] annulation of β′-acetoxy allenoate with 1C,3N-dinucleophile

The mechanism and role of catalyst on the PPh3-catalyzed [4 + 3] annulation reaction have been systematically investigated using density functional theory (DFT) method. Based on the calculations, the possible mechanism contains six steps: nucleophilic addition of PPh3 to allenoate to give Z-configured intermediate, cleavage of CO bond for forming phosphonium diene, nucleophilic addition of phosphonium diene with anionic 1C,3N-dinucleophile, intramolecular [1,5]-proton shift, ring-closure, and dissociation of catalyst. Non-covalent interaction (NCI) analysis shows that the O⋯P interaction would be the key for leading to the Z-configured pathway more favorable and electron localization function (ELF) analysis indicates that the implication of PPh3 can significantly lower the energy barrier involved in CO cleavage process, which mainly because the addition of PPh3 reduces the electron density of CO bond and thus facilities the cleavage of CO bond. This theoretical study would provide some clues for understanding the role of catalyst in a catalytic reaction.

Efficient catalysis for the Baeyer-Villiger oxidation reaction of 2-adamantone in acidic deep eutectic solvents

A deep eutectic solvent (DES) comprising p-toluenesulfonic acid (PTSA) and polyethylene glycol 200 (PEG200) was synthesized and applied to the Baeyer-Villiger (B-V) oxidation reaction of 2-adamantanone, which exhibited good catalytic effect and cyclic stability under relatively mild conditions. It was found that the hydrogen bond of DESs not only governed their physical properties, such as viscosity and electrical conductivity, but also influenced their chemical behavior, including the catalytic effect in B-V oxidation reaction. By adjusting the composition, the hydrogen bond properties can be optimized. This study aims to elucidate the intricate relationship between composition, hydrogen bond strength, and physicochemical properties of DESs, thereby establishing a preliminary theoretical foundation for a comprehensive understanding and construction of DESs systems. This provides a novel and promising environmentally friendly approach for the B-V oxidation reaction.

Using novel open-framework copper borovanadate as an effective catalyst in the conversion of cyclohexanol to cyclohexanone

A new open-framework copper borovanadate containing two oxidation states of V4+ and V5+ cations {[Cu5(1,2-dap)10][VV2VIV10B18O54(OH)6(H2O)]}·2H3BO3·9H2O (1,2-dap: 1, 2-propylene diamine) (1) using 1,2-dap as template agent has been successfully prepared. It is composed of five coordination cations [Cu(1,2-dap)2]2+and one borovanadate anion [VV2VIV10B18O54(OH)6(H2O)]10- constructed by one {B18O30(OH)6} and two {V6O18} subunits, as well as two isolated H3BO3 molecules and nine H2O molecules. The compound exhibits for the first time penta-coordinated copper cations, uncoordinated H3BO3 molecules and 1, 2-dap ligands in the series of open-framework borovanadates. Its UV diffuse-reflectance spectrum, Mott-Schottky curve, fluorescent emission, chromaticity and second-order lifetime were investigated in detail. The stable pH range (5.8–2.3) of the borovanadate anion in DMF solution was explored by means of fluorescence and UV spectra. In particular, it showed effective catalytic activity in the conversion of cyclohexanol to cyclohexanone (conversion: 86.8 %, selectivity: 97.4 %). The possible catalytic mechanism for the catalytic reaction had been also established. The studies revealed that the borovanadate could be used as a potential stable catalyst for the selective oxidation of cyclohexanol.