Charge Partitioning Research Articles

Improving photoexcited carrier separation through Z-scheme W18O49/BiOBr heterostructure coupling carbon quantum dots for efficient photoelectric response and tetracycline photodegradation

Building Z-scheme heterostructure integrating oxygen vacancies seems to effectively encourage photoexcited charge partition and hence photoelectric response and photocatalytic performance. Here, through the inclusion of carbon quantum dots (CQDs) with W18O49/BiOBr (WB) for enhancing electron exchange and band structure control, we have developed one Z-scheme ternary CQD/W18O49/BiOBr heterostructures (CWB) with intense oxygen vacancies. The optimal CWB heterostructure shows superior photocatalytic and photoelectric response execution. The findings indicate that CWB has higher photocatalytic degradation efficiency of tetracycline hydrochloride (TC) at 97 % compared to WB or W18O49 alone. Additionally, the CWB shows a higher photocurrent density, surpassing WB and W18O49 by 2.5 times and 5.4 times. A potential self-supplied photoelectrochemical-type photodetector utilizing CWB displays relatively quick and stable photoelectric response at 0 V. The improved photo-electric performance are linked to the combined impact of separation and redistribution of charges caused by Z-scheme heterostructure and oxygen vacancies, as well as intensive light absorbance by localized surface plasmon resonance. Our research also validates significance of CQDs as cocatalyst in accelerating the splitting of photo carriers in Z-scheme ternary CWB heterostructures, which will stimulate interest in creating advanced photoactive heterojunction substance with carbon nanomaterials.

A unified explicit charge-based capacitance model for metal oxide thin-film transistors

A unified and complete capacitance model of metal oxide thin-film transistors (MO TFTs) based on three-terminal charges is proposed in this paper. The analytical expression of the three-terminal charges is obtained with the effective charge density approach and the Ward-Dutton charge partitioning approach. By considering the non-reciprocal capacitance between any two terminals, the complete capacitance model of the MO TFTs is proposed with an accurate description. The proposed model has a uniform and analytical capacitance expression over the full working regions with a specific physical meaning based on the surface potential solution. Furthermore, the sufficient capacitance experimental data of the fabricated IZO-TFT are presented to verify the proposed model. It is shown that there is a good agreement between the experimental data and the proposed model in a wide range of working regions.

Charge-Optimized Electrostatic Interaction Atom-Centered Neural Network Algorithm.

Machine-learning algorithms have been proposed to capture electrostatic interactions by using effective partial charges. These algorithms often rely on a pretrained model for partial charge prediction using density functional theory-calculated partial charges as references, which introduces complexity to the force field model. The accuracy of the trained model also depends on the reliability of charge partition methods, which can be dependent on the specific system and methodology employed. In this study, we propose an atom-centered neural network (ANN) algorithm that eliminates the need for reference charges. Our algorithm requires only a single NN model for each element to obtain both atomic energy and charges. These atomic charges are then employed to compute electrostatic energies using the Ewald summation algorithm. Subsequently, the force field model is trained on total energy and forces, with the inclusion of electrostatic energy. To evaluate the performance of our algorithm, we conducted tests on three benchmark systems, including a Ge slab with an O adatom system, a TiO2 crystalline system, and a Pd-O nanoparticle system. Our results demonstrate reasonably accurate predictions of partial charges and electrostatic interactions. This algorithm provides a self-consistent charge prediction strategy and possibilities for robust and reliable modeling of electrostatic interactions in machine-learning potentials.

Characterization and fabrication of p-Cu2O/n-CeO2 nanocomposite for the application of photocatalysis

Degradation of hazardous sewage from polluted water requires the application of nanomaterial’s into industrial wastewaters. For this problem, different noble nanomaterial (Cu2O, CeO2 and Cu2O/CeO2) were prepared by using the precipitation method. They were characterised by modern techniques for instance; BET, XRD, SEM, UV/Vis, FTIR, PL, CV, and EIS instruments. In case of Cu2O/CeO2 composite, it has band gap energy of 2.01 eV and specific surface area of about 32.01 m2g−1. The degradation efficiency was analysed by comparing the decolourization of methyl orange dye solution and wastewater sample collected from Mojo Tannery Factory at 140 irradiation times. In comparisons with other counterparts Cu2O/CeO2 (1:1) exhibited high efficiency for both methyl orange (95.03%) and wastewater (56.67%) solutions. This is due to the indication of a high-quality heterojunction between CeO2 and Cu2O that stimulates the transfer of charge carriers and partition of photogenerated electron-hole pairs. The effects of scavengers confirmed that hole (h+) and superoxide anion (•O2-) trapping species play a crucial role, while hydroxyl radical (•OH-) scavengers are not a principal factor. The stability tests have shown that the nanocomposite was reasonably excellent after five cycles, with a decolorization ability of 68.55% of MO solution. Furthermore, the outcome indicates that Cu2O/Ce2O nanomaterials may be used to cure industrial pollution by eliminating toxic materials.

Fabrication and Characterization of Tantalum-Iron Composites for Photocatalytic Hydrogen Evolution.

Photocatalytic hydrogen evolution represents a transformative avenue in addressing the challenges of fossil fuels, heralding a renewable and pristine alternative to conventional fossil fuel-driven energy paradigms. Yet, a formidable challenge is crafting a high-efficacy, stable photocatalyst that optimizes solar energy transduction and charge partitioning even under adversarial conditions. Within the scope of this investigation, tantalum-iron heterojunction composites characterized by intricate, discoidal nanostructured materials were meticulously synthesized using a solvothermal-augmented calcination protocol. The X-ray diffraction, coupled with Rietveld refinements delineated the nuanced alterations in phase constitution and structural intricacies engendered by disparate calcination thermal regimes. An exhaustive study encompassing nano-morphology, electronic band attributes, bandgap dynamics, and a rigorous appraisal of their photocatalytic prowess has been executed for the composite array. Intriguingly, the specimen denoted as 1000-1, a heterojunction composite of TaO2/Ta2O5/FeTaO4, manifested an exemplary photocatalytic hydrogen evolution capacity, registering at 51.24 µmol/g, which eclipses its counterpart, 1100-1 (Ta2O5/FeTaO4), by an impressive margin. Such revelations amplify the prospective utility of these tantalum iron matrices, endorsing their candidacy as potent agents for sustainable hydrogen production via photocatalysis.

Oxidized and Reduced Dimeric Protein Complexes Illustrate Contrasting CID and SID Charge Partitioning.

Charge partitioning during the dissociation of protein complexes in the gas phase is influenced by many factors, such as interfacial interactions, protein flexibility, protein conformation, and dissociation methods. In the present work, two cysteine-containing homodimer proteins, β-lactoglobulin and α-lactalbumin, with the disulfide bonds intact and reduced, were used to gain insight into the charge partitioning behaviors of collision-induced dissociation (CID) and surface-induced dissociation (SID) processes. For these proteins, we find that restructuring dominates with CID and dissociation with symmetric charge partitioning dominates with SID, regardless of whether intramolecular disulfide bonds are oxidized or reduced. CID of the charge-reduced dimeric protein complex leads to a precursor with a slightly smaller collision cross section (CCS), greater stability, and more symmetrically distributed charges than the significantly expanded form produced by CID of the higher charged dimer. Collision-induced unfolding plots demonstrate that the unfolding-restructuring of the protein complexes initiates the charge migration of higher charge-state precursors. Overall, gas collisions reveal the charge-dependent restructuring/unfolding properties of the protein precursor, while surface collisions lead predominantly to more charge-symmetric monomer separation. CID's multiple low-energy collisions sequentially reorganize intra- and intermolecular bonds, while SID's large-step energy jump cleaves intermolecular interfacial bonds in preference to reorganizing intramolecular bonds. The activated population of precursors that have taken on energy without dissociating (populated in CID over a wide range of collision energies, populated in SID for only a narrow distribution of collision energies near the onset of dissociation) is expected to be restructured, regardless of the activation method.

Complexation of the Structural Isomers, Propargylimine and Acrylonitrile, with HCN, HNC AND HCP

AbstractA computational study was undertaken of the binary complexes formed by combining HZ (Z=CN, NC, CP) with the structural isomers, acrylonitrile and the Z‐isomer of propargylimine (Z‐PGIM). Two sets of complexes are predicted – hydrogen‐bonded dimers of HZ and acrylonitrile/Z‐PGIM and a set of strongly bound dimers with covalently‐bonded 3‐atom ring(s). The latter dimers were obtained by optimization, starting from an unusual initial configuration, where the atoms of each interacting monomers are in close proximity to each other, and specifically involving an unsaturated bond on, at least, one of the monomers. Seven new dimers were obtained by this procedure and their bonding features were characterized by charge partitioning analyses to rationalize their relative stabilities.

Core shell heterojunction interface in green synthesized Sm3+ ions doped ZnO nano-particles to promote the charge separation for efficient photocatalytic applications

In this work, we report core-shell heterojunction of Sm3+ ions doped ZnO nanoparticles (NPs) by green synthesis technique and their photocatalytic activity for rapid degradation of methyl green dye molecules under UV light irradiation. High-resolution X-ray diffraction and high-resolution transmission electron microscope characterization techniques were employed to investigate structural and morphological studies. It is found that, the crystallite size of NPs is decreased with increasing Sm3+ ions concentration in NPs since Sm3+ ions are inhibiting the further growth of NPs. In addition, Sm3+: ZnO NPs catalyst shows irregular core shell heterojunction ensuing in the augmentation of a charge partition. Following that, the elemental compositional studies of Sm3+: ZnO NPs were estimated by energy dispersive spectroscopy. XPS imaging is also done in this work to get chemical mapping and the results suggested that the peaks are related to the Sm3+ ions in the ZnO lattice, which confirms the appropriate incorporation of Sm3+ into the ZnO. The optical energy band gap of NPs was estimated using diffuse reflectance spectroscopy. Excitation spectrum of Sm3+: ZnO NPs tinted the typical f-f transitions of Sm3+ ions. Photoluminescence emission shows the e− /h+ pair recombination rate reduced with increasing wt% of dopant Sm3+ ions in NPs. 10 wt% Sm3+: ZnO NPs showed the optimum photodegradation efficiency towards methyl green dye under the irradiation of UV light for 50 min. The dye degradation rate of Sm3+: ZnO NPs was 91% which is 26% higher than that of pristine ZnO NPs. Furthermore, the catalyst retains its original efficiency after fifth cycle.

Synergistic photocatalytic performance of Fe@Fe2O3 core-shell nanostructures supported on g-C3N4 nanosheets for RhB and phenol decolorization: Fabrication, characterization, and mechanistic insights

In this study, Fe@Fe2O3 core-shell nanoparticles were synthesized and adsorbed onto g-C3N4 nanosheets through a chemical adsorption process. The resulting Fe@Fe2O3/g-C3N4 nanocomposites exhibited a unique morphology and were characterized by a narrow dispersion of Fe@Fe2O3 nanostructures uniformly distributed on the g-C3N4 nanosheets. The impact of varying reaction parameters, such as reaction time and reducing agent concentration, on the reactivity and properties of iron was investigated. The enhanced photoactivity of Fe@Fe2O3/g-C3N4 nanocomposites for RhB and phenol was explored, and it was found that the heterojunction formed between Fe2O3 and g-C3N4 facilitated efficient charge partition, thereby reducing electron-hole recombination, and promoting the separation of photogenerated charges. Mechanistic insights into the degradation process of the pollutant RhB were gained using Fe@Fe2O3/g-C3N4 nanocomposites, and it was found that the holes (h+) and superoxide radicals (O2−) were the main active species involved in the degradation of RhB. The study highlights the potential of Fe@Fe2O3/g-C3N4 nanocomposites to eliminate contaminants.

Non-adiabatic interactions in H[formula omitted] + C[formula omitted] system: An ab initio study

Diabatic surfaces generated for the ground state 11Σ+(11A′) as well as for the first excited electronic state 21Σ+(21A′) have been quantified for the C3 collision with H+ system employing the MRCI/aug-cc-pVQZ method. These collisions are significant in understanding the mechanism of energy transfer in astrophysics and molecular physics. For studying the dynamics of the interaction between the charge transfer and inelastic processes, properties such as non-adiabatic coupling matrix elements, and mixing angle have been determined. The computed surface and their properties will be useful in studying charge partitioning between the inelastic and charge transfer channels by wave packet quantum dynamics.

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics.

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

A pragmatic protocol for determining charge transfer states of molecules at metal surfaces by constrained density functional theory.

Electron transfer from a metal surface to a molecule is very important at the gas-surface interface, which can lead to electron-mediated energy transfer during molecular scattering from the surface, as evidenced by numerous state-to-state molecular beam experiments of NO and CO scattering from noble metal surfaces. However, it remains challenging to determine relevant charge-transfer states and their nonadiabatic couplings from first principles in such systems involving a continuum of metallic electronic states. In this work, we propose a pragmatic protocol for this purpose based on the constrained density functional theory (CDFT) approach. In particular, we discuss the influence of the charge partitioning algorithm used in CDFT to define the constraint property in molecule-metal systems. It is found that the widely used Bader charge analysis is adequate to define the physically sound CDFT diabatic states corresponding to a molecule with or without extra electron transferred from the metal. Numerical tests validate that the proposed CDFT scheme properly describes the electron transfer behaviors in several benchmark systems, namely, NO or CO interacting with Au(111) or Ag(111). The effects of the surface work function and the molecular electron affinity on electron transfer are discussed in detail by comparing the CDFT states of the four systems. This pragmatic CDFT protocol lays the foundation for constructing accurate global diabatic potential energy surfaces for these important systems and can be generalized to study other interfacial electron transfer related problems.

Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation

BackgroundCorrosion is a threat to material strength and durability. Electron-rich organic inhibitor may offer good corrosion mitigation potentials. In this work, anti-corrosion potentials of nine derivatives of 1H-indene-1,3-dione have been investigated using density functional theory (DFT) approach and molecular dynamics (MD) simulation. Chemical reactivity descriptors like energies of lowest unoccupied molecular orbital (ELUMO), highest occupied molecular orbital (EHOMO), electron affinity (A), ionization potential (I), energy gap (ΔEgap), global hardness (η), global softness (σ), electronegativity (χ), electrophilicity (ω), number of transferred electrons (ΔN) and back-donation (ΔEback-donation) were computed at DFT/B3LYP/6-31G(d) theoretical level. The local reactive sites and the charge partitioning on the compounds were studied using Fukui indices and molecular electrostatic potential (MEP) surface analysis. The adsorption behavior and the binding energy of the inhibitors on Fe (110) surface in hydrochloric acid solution were investigated using MD simulation.ResultsThe high chemical reactivity, kinetic instability and good corrosion inhibition potentials demonstrated by the inhibitors are rationalized based on their high EHOMO, A, σ, ΔN, ΔEback-donation, and low ΔEgap, ELUMO, I and η. A wide difference of approximately 2.4–3.2 eV between the electronegativities of iron and the 1H-inden-1,3-diones suggests good charge transfer tendency from the latter to the low-lying vacant d-orbitals of iron. The heteroatoms (O and N) and the aromatic moieties are the nucleophilic sites on the inhibitors for effective adsorption on the metal surface as shown by condensed Fukui dual functions and MEP analysis. The MD simulation shows good interaction and strong binding energy between the inhibitor and Fe (110) surface.ConclusionsEffective surface coverage and displacement of H3O+, Cl− and water molecules from Fe (110) surface by the inhibitors indicate good corrosion inhibition properties of the inden-1,3-diones. 2-((4,7-dimethylnaphthalen-1-yl)methylene)-1H-indene-1,3(2H)-dione display low energy gap, strongest binding interaction and most stabilized iron-inhibitor configuration, hence, the best anti-corrosion potential.Graphical abstract

Nanocomposite Polymeric Membranes for Organic Micropollutant Removal: A Critical Review.

The prevalence of organic micropollutants (OMPs) and their persistence in water supplies have raised serious concerns for drinking water safety and public health. Conventional water treatment technologies, including adsorption and biological treatment, are known to be insufficient in treating OMPs and have demonstrated poor selectivity toward a wide range of OMPs. Pressure-driven membrane filtration has the potential to remove many OMPs detected in water with high selectivity as a membrane's molecular weight cutoff (MWCO), surface charge, and hydrophilicity can be easily tailored to a targeted OMP's size, charge and octanol-water partition coefficient (Kow). Over the past 10 years, polymeric (nano)composite microfiltration (MF), ultrafiltration (UF), and nanofiltration (NF) membranes have been extensively synthesized and studied for their ability to remove OMPs. This review discusses the fate and transport of emerging OMPs in water, an assessment of conventional membrane-based technologies (NF, reverse osmosis (RO), forward osmosis (FO), membrane distillation (MD) and UF membrane-based hybrid processes) for their removal, and a comparison to the state-of-the-art nanoenabled membranes with enhanced selectivity toward specific OMPs in water. Nanoenabled membranes for OMP treatment are further discussed with respect to their permeabilities, enhanced properties, limitations, and future improvements.

Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package.

Constrained density functional theory (CDFT) is a powerful tool for the prediction of electron transfer parameters in condensed phase simulations at a reasonable computational cost. In this work we present an extension to CDFT in the popular mixed Gaussian/plane wave electronic structure package CP2K, implementing the additional force terms arising from a constraint based on Hirshfeld charge partitioning. This improves upon the existing Becke partitioning scheme, which is prone to give unphysical atomic charges. We verify this implementation for a variety of systems: electron transfer in (H2O)2+ in a vacuum, electron tunnelling between oxygen vacancy centers in solid MgO, and electron self-exchange in aqueous Ru2+–Ru3+. We find good agreement with previous plane-wave CDFT results for the same systems, but at a significantly lower computational cost, and we discuss the general reliability of condensed phase CDFT calculations.

High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs) for electronic, optoelectronic, and energy storage applications, we present a dataset of predicted electronic structure properties for thousands of MOFs carried out using multiple density functional approximations. Compared to more accurate hybrid functionals, we find that the widely used PBE generalized gradient approximation (GGA) functional severely underpredicts MOF band gaps in a largely systematic manner for semi-conductors and insulators without magnetic character. However, an even larger and less predictable disparity in the band gap prediction is present for MOFs with open-shell 3d transition metal cations. With regards to partial atomic charges, we find that different density functional approximations predict similar charges overall, although hybrid functionals tend to shift electron density away from the metal centers and onto the ligand environments compared to the GGA point of reference. Much more significant differences in partial atomic charges are observed when comparing different charge partitioning schemes. We conclude by using the dataset of computed MOF properties to train machine-learning models that can rapidly predict MOF band gaps for all four density functional approximations considered in this work, paving the way for future high-throughput screening studies. To encourage exploration and reuse of the theoretical calculations presented in this work, the curated data is made publicly available via an interactive and user-friendly web application on the Materials Project.

Research on Combined Frequency Regulation Control Method of Wind Storage with Storage System Optimized Intervals Considered

To solve the insufficient frequency regulation capacity and inertia of the power system caused by the increase of grid-connected wind capacity, a combined wind-storage frequency regulation control strategy considering the optimized intervals of the energy storage system is proposed. This article selects the joint frequency regulation of wind turbine overspeed control and energy storage virtual synchronous control, and virtual synchronous control is used as the upper-level control of the entire wind-storage system. In the process of frequency modulation, the output power of wind turbine and energy storage is reasonably distributed through the upper control. On this basis, to ensure the long-term and stable operation of energy storage, the state of charge (SOC) partition principle of energy storage is set up, which is divided into different areas according to the size of the SOC, and the output of the energy storage device is adjusted according to the divided regions. The results of simulation analysis and verification show that the proposed strategy provides additional frequency regulation capacity and inertia during the frequency variation and greatly improves the frequency stability. Besides, the SOC zoning principle ensures the stable operation of the energy storage.

Investigation of out-of-plane ordered Ti4MoSiB2 from first principles

The laminated ternary boride Mo5SiB2 of T2 structure have two symmetrically inequivalent metallic sites, 16l and 4c, being occupied in a 4:1 ratio. The phase was recently shown to be stable for 80% substitution of Mo for Ti, at the majority site, forming an out-of-plane chemically ordered quaternary boride: Ti4MoSiB2. Considering that the hypothetical Ti5SiB2 is theoretically predicted as not stable, a key difference in bonding characteristics is indicated for full substitution of Mo for Ti at the metallic sites. To explore the origin of formation of Ti4MoSiB2, we here investigate the electronic properties and bonding characteristics of Mo5SiB2, Ti4MoSiB2 and Ti5SiB2 through their density of states, projected crystal orbital Hamilton population (pCOHP), Bader charge partitioning and second order force constants. The bond between the two different metallic sites is found to be key to the stability of the compounds, evident from the pCOHP of this bond showing a peak of bonding states close to the Fermi level, which is completely filled in Mo5SiB2 and Ti4MoSiB2, while only partially filled in Ti5SiB2. Furthermore, the lower electronegativity of Ti compared to Mo results in charge accumulation at the Si and B sites, which coincides with a reduced bond strength in Ti5SiB2 compared to Mo5SiB2 and Ti4MoSiB2. Bandstructure calculations show that all three structures are metallic. The calculated mechanical and elastic properties show reduced bulk (B) and elastic (E) moduli when introducing Ti in Mo5SiB2, from 279 and 365 GPa to 176 and 258 GPa, respectively. The Pugh criteria indicates also a slight reduction in ductility, with a G/B ratio increasing from 0.51 to 0.59.

Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model

State-of-the-art machine learning (ML) interatomic potentials use local representations of atomic environments to ensure linear scaling and size-extensivity. This implies a neglect of long-range interactions, most prominently related to electrostatics. To overcome this limitation, we herein present a ML framework for predicting charge distributions and their interactions termed kernel charge equilibration (kQEq). This model is based on classical charge equilibration (QEq) models expanded with an environment-dependent electronegativity. In contrast to previously reported neural network models with a similar concept, kQEq takes advantage of the linearity of both QEq and Kernel Ridge Regression to obtain a closed-form linear algebra expression for training the models. Furthermore, we avoid the ambiguity of charge partitioning schemes by using dipole moments as reference data. As a first application, we show that kQEq can be used to generate accurate and highly data-efficient models for molecular dipole moments.

Construction of ternary (1D/2D/3D) Fe2O3-supported micro pillared Cu-based MOF on chitosan with improved photocatalytic behavior on removal of paraquat.

A hetero-structured metal organic framework of Cu-BTC and Fe2O3 nano-photocatalyst were tethered over chitosan using the hydrothermal method and fabricated a hybrid porous nanocomposite (CS-Fe@Cu-BTC). X-ray diffractometer results exposed the existence of Fe2O3 peaks. Surface area measurements using BET showed a mesoporous structure and the formation of type IV adsorption isotherm for nanocomposite. XPS and SEM-EDAX confirmed the existence of Fe2O3 nanoparticles in the hybrid porous structure. The UV-vis diffuse reflectance absorption shape emphasized the role of Fe2O3 in enhancing the band gap of CS-Fe@Cu-BTC nanohybrid. The lower intensity photoluminescence spectra of the CS-Fe@Cu-BTC shows a competent charge partition and delayed the recombination of electron-hole pairs. The photo-mineralization efficiency of Cu-BTC and CS-Fe@Cu-BTC was evaluated in terms of electronic interactions using paraquat (PQT) as the probe molecule, which shows a mineralization of 91% at the pH range of ~ 5. The contribution of •OH in the degradation of PQT over CS-Fe@Cu-BTC nanocomposites revealed using the trapping test and the degradation mechanism follows the Langmuir-Hinshelwood model and pseudo-first-order kinetics. The durability of the CS-Fe@Cu-BTC nanocomposite was also established after four cycling processes.