Oxygen and cerium defects mediated changes in structural, optical and photoluminescence properties of Ni substituted CeO2

Tiwari, Saurabh; Rathore, Gyanendra; Patra, N.; Yadav, Ashok K.; Bhattacharya, Dibyendu; Jha, S. N.; Liu, S.W.; Biring, Sajal; Sen, Shashwati

doi:10.1016/j.jallcom.2018.12.009

Cited by 54 publications

(29 citation statements)

References 73 publications

(85 reference statements)

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“…The shift in the UV peak indicates that Ni-doping can notably tailor the electronic structure and band gap of CeO 2 . Tiwari et al [14] reported the synthesis of Ce 1−x Ni x O 2 (0 x 0.1) nanopowders. UV-visible analysis suggests a reduction of band gap upon incorporation of Ni atoms into the host lattice.…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of nickel-doped ceria: A computational modelling study

Miran

Jaf

2022

Pap. Phys.

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Cerium oxide $\text{CeO}_2$, or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the effect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4$f$ states and improvement of Ni 3$d$ states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped $\text{CeO}_2$ system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a $\text{CeO}_2$ system would result in a decrease of the band gap. Finally, Mulliken's charge transfer of the $\text{Ce}_{1-x}\text{Ni}_x\text{O}_2$ system exhibits an ionic bond between Ce or Ni and O, and covalent bonds between Ce and Ni atoms. The analysis of absorption spectra demonstrates that Ni-doped $\text{CeO}_2$ is a material with potential use in photocatalytic, photovoltaic, and solar panels.

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Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of nickel-doped ceria: A computational modelling study

Miran

Jaf

2022

Pap. Phys.

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“…Studies by Askrabic et al [20] and Tiwari et al [31] on CeO 2 -based materials ascribed the peaks at 3. samples. Tiwari et al [31] stated that both radiative and nonradiative defects can influence the PL emission intensity. Bulk defects are considered to be radiative defects and increase the PL emission.…”

Section: Defect Characterizationmentioning

confidence: 94%

“…Defects on the surface and grain boundaries serve as nonradiative trap centers and reduce PL intensity. [31,32] These nonradiative vacancies can trap the excited electrons and reduce their emission. The first possible explanation for the decrease in PL intensity (nonradiative defects) may derive from the charged defects on the surface, which scatter free electrons, decreasing their mobility and delaying the recombination time with the holes.…”

Section: Defect Characterizationmentioning

confidence: 99%

Engineering Multidefects on Ce_xSi₁₋_xO₂₋_δ Nanocomposites for the Catalytic Ozonation Reaction

Esmailpour

Horlyck

Kumar

et al. 2021

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Herein, it is shown that by engineering defects on CexSi1−xO2−δ nanocomposites synthesized via flame spray pyrolysis, oxygen vacancies can be created with an increased density of trapped electrons, enhancing the formation of reactive oxygen species (ROSs) and hydroxyl radicals in an ozone‐filled environment. Spectroscopic analysis and density functional theory calculations indicate that two‐electron oxygen vacancies (OV0) or peroxide species, and their degree of clustering, play a critical role in forming reactive radicals. It is also found that a higher Si content in the binary oxide imposes a high OV0 ratio and, consequently, higher catalytic activity. Si inclusion in the nanocomposite appears to stabilize the surface oxygen vacancies as well as increase the reactive electron density at these sites. A mechanistic study on effective ROSs generated during catalytic ozonation reveals that the hydroxyl radical is the most effective ROS for organic degradation and is formed primarily through H2O2 generation in the presence of the OV0. Examining the binary oxides offers insights on the contribution of oxygen vacancies and their state of charge to catalytic reactions, in this instance for the catalytic ozonation of organic compounds.

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“…This is clearly displayed in acquiring different electronic characteristics, spanning insulating, conducting, and superconducting behaviors [1,2]. It has been reported that oxides of rare earth elements, including Sc and Y along with lanthanoids, find a variety of applications most notably in automobile, electronic industries, catalysis, catalyst support, lighting, and biomedicine [3,4]. Along the same line of inquiry, the valence of cerium displays a significant influence on the structure of cerium dioxides in that tetravalent Ce comprises cerium dioxide (CeO 2 ) that exhibits a cubic fluorite lattice (Fm3m space group) and the oxygen anions occupy the eight tetrahedral 8c sites, whereas trivalent cerium displays the sesquioxide Ce 2 O 3 .…”

Section: Introductionmentioning

confidence: 99%

An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook

et al. 2021

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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as supports for other metals, are frequently ascribed to its strong interactions with the adsorbates and its facile redox cycle. Doping of ceria with transition metals is a common strategy to modify the characteristics and to fine-tune its reactive properties. DFT-derived chemical mechanisms are surveyed and presented in light of pertinent experimental findings. Finally, the effect of surface termination on catalysis by ceria is also highlighted.

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Oxygen and cerium defects mediated changes in structural, optical and photoluminescence properties of Ni substituted CeO2

Cited by 54 publications

References 73 publications

Electronic and optical properties of nickel-doped ceria: A computational modelling study

Electronic and optical properties of nickel-doped ceria: A computational modelling study

Engineering Multidefects on Ce_xSi₁₋_xO₂₋_δ Nanocomposites for the Catalytic Ozonation Reaction

An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook

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Oxygen and cerium defects mediated changes in structural, optical and photoluminescence properties of Ni substituted CeO2

Cited by 54 publications

References 73 publications

Electronic and optical properties of nickel-doped ceria: A computational modelling study

Electronic and optical properties of nickel-doped ceria: A computational modelling study

Engineering Multidefects on CexSi1−xO2−δ Nanocomposites for the Catalytic Ozonation Reaction

An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook

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Engineering Multidefects on Ce_xSi₁₋_xO₂₋_δ Nanocomposites for the Catalytic Ozonation Reaction