Synthesis, characterization and visible light-responsive photocatalysis properties of Ce doped CuO nanoparticles: A combined experimental and DFT+U study

Islam, Muhammad R.; Saiduzzaman, Md; Nishat, Sadiq Shahriyar; Kabir, Alamgir; Farhad, Syed Farid Uddin

doi:10.1016/j.colsurfa.2021.126386

Cited by 50 publications

(26 citation statements)

References 81 publications

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“…To optimize the geometry, ionic relaxation was conducted until the energy variations and atomic forces reached values below 10 –7 eV and 0.03 eV/Å, respectively, and the cell volume was kept fixed. A Hubbard potential with an effective energy of U eff = 7.14 eV was introduced to the highly localized 3d orbitals of copper based on the value reported in the relevant literature . DFT-D3 (semiempirical-based)-type van der Waals (vdW) corrections were used in this study to account for dispersion errors.…”

Section: Computational Methodologymentioning

confidence: 99%

2D–2D Nanoheterostructure of an Exposed {001}-Facet CuO and MoS₂ Based Bifunctional Catalyst Showing Excellent Surface Chemistry and Conductivity for Cathodic CO₂ Reduction

Akhond,

Islam,

Irfan

et al. 2023

ACS Omega

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A novel CuO-MoS 2 based heterostructure catalyst model system is proposed where a CuO nanosheet with exposed {001} facet with proper termination is the active surface for the catalysis and a MoS 2 nanosheet is the supporting layer. Density functional theory (DFT) calculations were performed to validate the model. The MoS 2 bilayer forms a stable heterostructure with {001} faceted CuO with different terminations exposing oxygen and copper atoms (active sites) on the surface. The heterostructure active sites with a low oxidation state of the copper atoms and subsurface oxygen atoms provide a suitable chemical environment for the selective production of multicarbon products from CO 2 electrocatalytic reduction. Furthermore, our heterostructure model exhibits good electrical conductivity, efficient electron transport to active surface sites, and less interfacial resistance compared to similar heterostructure systems. Additionally, we propose a photoenhanced electrocatalysis mechanism due to the photoactive nature of MoS 2 . We suggest that the photogenerated carrier separation occurs because of the interface-induced dipole. Moreover, we utilized a machine learning model trained on a 2D DFT materials database to predict selected properties and compared them with the DFT results. Overall, our study provides insights into the structure− property relationship of a MoS 2 supported 2D CuO nanosheet based bifunctional catalyst and highlights the advantages of heterostructure formation with selective morphology and properly terminated surface in tuning the catalytic performance of nanocomposite materials.

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Section: Computational Methodologymentioning

confidence: 99%

2D–2D Nanoheterostructure of an Exposed {001}-Facet CuO and MoS₂ Based Bifunctional Catalyst Showing Excellent Surface Chemistry and Conductivity for Cathodic CO₂ Reduction

Akhond,

Islam,

Irfan

et al. 2023

ACS Omega

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“…The projector augmented wave (PAW) method was used to describe electron–core interactions with (core)/valence configurations of Sr: ([Ar]3d)/4s4p5s, Ti: ([Ar])/3d4s, O: ([He])/2s2p, Ce: ([Xe])/4f5d6s, C: ([He])/2s2p, and Cl: ([Ne])/3s3p. The generalized gradient approximation with the Hubbard model (GGA + U ) , with a coulomb interaction U eff of Ce 4.5 eV was used to describe the 4f electronic energy in regions of space with strong local interactions. The 3 × 2 × 1 (for (110) surfaces) and 3 × 3 × 1 (for (200) surfaces) Monkhorst–Pack K -point mesh in the Brillouin zone and a cutoff energy of the plane wave of 400 eV were employed.…”

Section: Methodsmentioning

confidence: 99%

Biotemplate Fabrication of Hollow Tubular Ce_xSr_1–xTiO₃ with Regulable Surface Acidity and Oxygen Mobility for Efficient Destruction of Chlorobenzene: Intrinsic Synergy Effect and Reaction Mechanism

Sun

Bai

et al. 2022

Environ. Sci. Technol.

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Developing economic and applicable catalysts with elegant chlorine resistance and organic byproduct inhibition capability is of great significance for chlorinated volatile organic compounds (Cl-VOCs) eco-friendly purification. Here, ternary Ce x Sr1–x TiO3 catalysts with tunable surface acidity and oxygen species mobility were creatively fabricated using the hollow tubular-structured fruit hair of Platanus (FHP; a widespread greenery waste) as the scaffolding biotemplate. It is shown that the oxygen vacancy (Ov) triggered by the presence of Ce can optimize the synergy between the Lewis acid sites (LAS) and Brønsted acid sites (BAS). High concentration of Ov and BAS promotes the C–Cl cleavage of chlorobenzene (CB) and accelerates the desorption of Cl• radicals as inorganic chlorine. Simultaneously, the strong electron transfer within Ti-Ce-Sr linkage increases the acidity of LAS, resulting in the superior reducibility of Ce0.4Sr0.6TiO3 and facilitating the deep oxidation of dechlorination intermediates. Additionally, the spatial confinement of the tubular structure remarkably accelerates the CB flow rate and reduces the residence time of byproducts over the prepared catalysts. Owing to these, CB can be efficiently destructed over Ce0.4Sr0.6TiO3 with selectivity of CO2 and inorganic chlorine dramatically enhanced, respectively, approximately 16 and 21 times at 275 °C compared to those of pure SrTiO3. The present work provides a feasible and promising strategy for engineering efficient catalysts for heterogeneous thermocatalytic reactions for industrial-scale Cl-CVOC destruction.

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“…Islam et al 41 reported that the doping of CuO with Ce, obtained by the sol-gel auto-combustion method, may be due to the increase in the mean lifetime of the electron and, thereby retarding the charge carrier recombination. Therefore, it can be inferred that the presence of cationic cerium in the copper oxide crystal lattice promoted an increase in the photocatalysis of the RNL dye.…”

Section: Photocatalytic and Adsorption Evaluationmentioning

confidence: 99%

CuO and Ce-doped CuO Prepared by Microwave Hidrotermal Method in Photodegradation of Remazol Golden Yellow Dye

et al. 2023

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Copper oxide (CuO) is a heterogeneous catalyst applied with success in several systems like vegetable oils transesterifications. The Ce-dopoing CuO is a promisor material with a potential improve catalysis performances. In this work, CuO and Ce-doping CuO were synthesized by the microwave hydrothermal method in only 5 min at low temperature (100 o C) without templates or other petroleum dependent organic substances, using only copper and cerium nitrates and sodium hydroxide as a precursors. Both materials were applied as photocatalysts for the degradation of remazol golden yellow dye (RNL). X-ray diffraction analysis showed that CuO and Ce-doped CuO has monoclic copper oxide structure without secondary phases. SEM analysis showed the Ce-doping full modify the CuO powder morphology. The dye RNL degradation rate of Ce-doping CuO was bigger than pure CuO and the expensive CeO 2 .

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Synthesis, characterization and visible light-responsive photocatalysis properties of Ce doped CuO nanoparticles: A combined experimental and DFT+U study

Cited by 50 publications

References 81 publications

2D–2D Nanoheterostructure of an Exposed {001}-Facet CuO and MoS₂ Based Bifunctional Catalyst Showing Excellent Surface Chemistry and Conductivity for Cathodic CO₂ Reduction

2D–2D Nanoheterostructure of an Exposed {001}-Facet CuO and MoS₂ Based Bifunctional Catalyst Showing Excellent Surface Chemistry and Conductivity for Cathodic CO₂ Reduction

Biotemplate Fabrication of Hollow Tubular Ce_xSr_1–xTiO₃ with Regulable Surface Acidity and Oxygen Mobility for Efficient Destruction of Chlorobenzene: Intrinsic Synergy Effect and Reaction Mechanism

CuO and Ce-doped CuO Prepared by Microwave Hidrotermal Method in Photodegradation of Remazol Golden Yellow Dye

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Synthesis, characterization and visible light-responsive photocatalysis properties of Ce doped CuO nanoparticles: A combined experimental and DFT+U study

Cited by 50 publications

References 81 publications

2D–2D Nanoheterostructure of an Exposed {001}-Facet CuO and MoS2 Based Bifunctional Catalyst Showing Excellent Surface Chemistry and Conductivity for Cathodic CO2 Reduction

2D–2D Nanoheterostructure of an Exposed {001}-Facet CuO and MoS2 Based Bifunctional Catalyst Showing Excellent Surface Chemistry and Conductivity for Cathodic CO2 Reduction

Biotemplate Fabrication of Hollow Tubular CexSr1–xTiO3 with Regulable Surface Acidity and Oxygen Mobility for Efficient Destruction of Chlorobenzene: Intrinsic Synergy Effect and Reaction Mechanism

CuO and Ce-doped CuO Prepared by Microwave Hidrotermal Method in Photodegradation of Remazol Golden Yellow Dye

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2D–2D Nanoheterostructure of an Exposed {001}-Facet CuO and MoS₂ Based Bifunctional Catalyst Showing Excellent Surface Chemistry and Conductivity for Cathodic CO₂ Reduction

2D–2D Nanoheterostructure of an Exposed {001}-Facet CuO and MoS₂ Based Bifunctional Catalyst Showing Excellent Surface Chemistry and Conductivity for Cathodic CO₂ Reduction

Biotemplate Fabrication of Hollow Tubular Ce_xSr_1–xTiO₃ with Regulable Surface Acidity and Oxygen Mobility for Efficient Destruction of Chlorobenzene: Intrinsic Synergy Effect and Reaction Mechanism