A review on DFT + U scheme for structural, electronic, optical and magnetic properties of copper doped ZnO wurtzite structure

Benrezgua, Elhadj; Zoukel, Abdelhalim; Deghfel, B.; Boukhari, Ammar; Amari, Rabie; Kheawhom, Soorathep; Mohamad, Ahmad Azmin

doi:10.1016/j.mtcomm.2022.103306

Cited by 8 publications

(4 citation statements)

References 48 publications

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“…To further investigate the electron transfer behavior in C1 and C2 supramolecular clusters, DFT calculation was conducted under gaseous conditions. − The frontier molecular orbital (MO) contour plots, calculated by the M06-L functional method, are presented in Figure b,c. The highest occupied molecular orbitals (HOMOs) of cuprous iodide clusters C1 and C2 displayed a mixture of d π(Cu I ) orbitals and iodide π-orbitals, and their lowest unoccupied molecular orbitals (LUMOs) were mainly composed of π* orbitals from the quinoline groups of organic ligands L 1 and L 2 .…”

Section: Resultsmentioning

confidence: 99%

Regulated Adaptive Self-Assembly of Cu₃I₃ Supramolecular Clusters and their Photocatalytic Properties

Yang

Shang

Yuan

et al. 2022

Crystal Growth & Design

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The regulated self-assembly of adjustable-structure cuprous iodide cluster-based supramolecules still presents a significant challenge. In this study, we adopt two flexible quinoline-based ligands (L 1 and L 2 ), which can form a C 3-symmetric cavity through conformation vibration. By the employment of a conformation-adaptive self-assembly strategy, a high yield of two host–guest-encapsulated cuprous iodide cluster-based supramolecular architectures [(Cu3I3)L 1–2 ] (C1 and C2) is precisely synthesized. The trapped Cu3I3 cyclic core is supported by organic ligands via Cu–N and Cu–O synergistic coordination bonds, associated with metal–metal bonding interactions. These neutral supramolecular clusters, C1 and C2, exhibit red emissions in the solid state and blue emissions in the solution. Additionally, such trinuclear clusters demonstrate high photocatalytic activity with azide–alkyne cycloaddition reactions in water.

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Section: Resultsmentioning

confidence: 99%

Regulated Adaptive Self-Assembly of Cu₃I₃ Supramolecular Clusters and their Photocatalytic Properties

Yang

Shang

Yuan

et al. 2022

Crystal Growth & Design

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“…These values are in good agreement with those reported in the literature. 38,39 All structures were optimized until the forces acting on each atom were smaller than 10 −4 eV Å −1 and the energy convergence was smaller than 10 −2 meV. An automatically generated gamma-centered k-point mesh in the irreducible part of the Brillouin zone of 12 × 12 × 7 (bulk) and 7 × 7 × 1 (surface) k-point sampling grid was used for reciprocal space integration, following the Monkhorst−Pack scheme.…”

Section: Electrochemical Measurementsmentioning

confidence: 99%

Experimental and DFT Study of Electrochemical Promotion of Cu/ZnO Catalysts for the Reverse Water Gas Shift Reaction

Wang,

Sandoval,

Couillard

et al. 2024

ACS Sustainable Chem. Eng.

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This study investigates the use of electrochemical promotion of catalysis (EPOC) to in situ control the catalytic rate of the reverse water gas shift (RWGS) reaction that recycles wasteful CO 2 into CO. Nanostructured Cu/ZnO catalysts with varying Cu loadings (5, 10, 20, 40, and 60 wt %) are synthesized for RWGS. Compared to unsupported Cu nanoparticles and bare ZnO support, Cu/ ZnO catalysts exhibit improved performance due to metal−support interaction. 20 and 40 wt % Cu/ZnO catalysts show the highest open-circuit catalytic rates (r 0 ) owing to larger specific surface areas (S BET = 38 m 2 g −1 ). In EPOC experiments, the application of constant currents results in promoted reaction rates, with the highest enhancement ratio (ρ = 1.14) and apparent Faradaic efficiency (Λ = 3.16) observed for 10 wt % Cu/ZnO. Density functional theory (DFT) computations and physicochemical characterizations support the lattice oxygen provision mechanism, where oxygen migrates from ZnO to Cu during polarization. This results in partial oxidation of Cu to Cu 2 O and a subsequent increase in RWGS rate. A correlation between S BET and r 0 and a positive relationship between the electrochemical surface area (ECSA) and Λ values in EPOC are identified, indicating that electrochemically active sites are important for catalyst activation under polarization.

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“…In this sense, considering that it is known that standard DFT underestimates the experimental ZnO bandgap and related properties, many approaches based on DFT have been proposed to improve their predictions [18][19][20][21]. Among them, the DFT+U approach has been demonstrated to be accurate enough for the calculation of structural, elastic, and electronic properties in pristine ZnO, making it suitable for more complex systems such as those with impurities and other defects [22][23][24].…”

Section: Introductionmentioning

confidence: 99%

Nickel-doped zinc oxide thin films made by spray pyrolysis: experimental characterization and theoretical analyses

Richard

Tejerina

2023

Cerâmica

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A study of ZnO-based ceramic films prepared by the spray-pyrolysis technique is presented. Pure and Ni-doped thin film samples were deposited as a coating on a glass substrate and experimentally characterized using scanning electron and atomic force microscopies, X-ray diffraction, and UV-vis-NIR spectroscopy. The morphologic, crystallographic, and optical properties were analyzed. Structural and electronic properties were compared to predictions obtained from computational calculations based on the density functional theory plus U approach (DFT+U). All these simulations provided additional data that could be used as a reference for material modeling and a better understanding of the experimental results. It was found that spray pyrolysis can be used to produce thin film ceramic samples (~300 nm) with low amounts (<5%) of Ni impurities substitutionally located at the cationic sites of the ZnO wurtzite host structure. The results of this investigation showed that an experimental and theoretical study aided in a better characterization of the thin films, and helped to outline a more robust model of the samples.

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A review on DFT + U scheme for structural, electronic, optical and magnetic properties of copper doped ZnO wurtzite structure

Cited by 8 publications

References 48 publications

Regulated Adaptive Self-Assembly of Cu₃I₃ Supramolecular Clusters and their Photocatalytic Properties

Regulated Adaptive Self-Assembly of Cu₃I₃ Supramolecular Clusters and their Photocatalytic Properties

Experimental and DFT Study of Electrochemical Promotion of Cu/ZnO Catalysts for the Reverse Water Gas Shift Reaction

Nickel-doped zinc oxide thin films made by spray pyrolysis: experimental characterization and theoretical analyses

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A review on DFT + U scheme for structural, electronic, optical and magnetic properties of copper doped ZnO wurtzite structure

Cited by 8 publications

References 48 publications

Regulated Adaptive Self-Assembly of Cu3I3 Supramolecular Clusters and their Photocatalytic Properties

Regulated Adaptive Self-Assembly of Cu3I3 Supramolecular Clusters and their Photocatalytic Properties

Experimental and DFT Study of Electrochemical Promotion of Cu/ZnO Catalysts for the Reverse Water Gas Shift Reaction

Nickel-doped zinc oxide thin films made by spray pyrolysis: experimental characterization and theoretical analyses

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Product

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Regulated Adaptive Self-Assembly of Cu₃I₃ Supramolecular Clusters and their Photocatalytic Properties

Regulated Adaptive Self-Assembly of Cu₃I₃ Supramolecular Clusters and their Photocatalytic Properties