The mechanism of photocatalyst and the effects of co-doping CeO2 on refractive index and reflectivity from DFT calculation

Xue, Yufei; Tian, Dong; Zhang, Dexin; Zeng, Chunhua; Fu, Yunchang; Li, Kongzhai; Wang, Hua; Tian, Yafang

doi:10.1016/j.commatsci.2018.11.003

Cited by 26 publications

(8 citation statements)

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“…4 cerium atoms and 8 oxygen atoms). The calculated lattice constants confirmed the experimental amount of a = 5.410 Å [24], and these constants, along with the Mulliken population findings of the relaxed structures, are presented in Table 1. The atomic radius of Ce is larger than the atomic radius of Ni, which correspond to 2.7 Å and 1.62 Å, respectively.…”

Section: Resultssupporting

confidence: 73%

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: Resultssupporting

confidence: 73%

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

Miran

Jaf

2022

Pap. Phys.

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“…This indicates a narrowed band gap may cause a reduction of photo‐electron transition energy. At the same time, doping will regulate the energy band structure and extend the absorption edge of CeO 2 towards a wider light region effectively . Plots of the energy band structures for fluorite‐type CeO 2 and RE‐doped CeO 2 are outlined in Figure S6.…”

Section: Resultsmentioning

confidence: 99%

“…A photocurrent‐time response test was carried out to examine the interface charge separation kinetics, and the results are shown in Figure c. The photocurrent response curves show that the photocurrent intensity of all samples suddenly increases and decreases when the light source is turned on and off respectively, indicating their intrinsic properties of the semiconductor . The photocurrent intensities of RE ion‐doped samples (SC (142.83 μA/cm 2 ), YC (124.58 μA/cm 2 ), LC (104.68 μA/cm 2 ), NC (109.08 μA/cm 2 )) are all higher than that of pure CeO 2 (61.21 μA/cm 2 ).…”

Section: Resultsmentioning

confidence: 99%

Design and Synthesis of Sm, Y, La and Nd‐doped CeO₂ with a broom‐like hierarchical structure: a photocatalyst with enhanced oxidation performance

Yang

Zhang

et al. 2020

ChemCatChem

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CeO 2 doped with various rare earth (RE) ions (Sm, Y, La and Nd) having a broom-like hierarchical structure was successfully prepared by a template-free hydrothermal method. The photooxidation performance of RE-doped products was significantly better than that of pure CeO 2 , and comparative experiments showed that Sm-doped CeO 2 (SC) has superior photooxidation activity, resulting about 3.0-times and 8.5-times higher activities of bisphenol A (BPA) degradation and of acetaldehyde (CH 3 CHO) decomposition, respectively, than those of pure CeO 2 . Due to the incorporation of RE ions, the surface exposed cerium ions are partly substituted by those cations, resulting in a higher concentration of oxygen vacancies (O v ) in RE-doped CeO 2 . The increased O v can act as a trapping center for photogenerated electrons to form a doping transition state between the conduction band (CB) and valence band (VB), which can restrict the recombination rate of electrons and holes effectively and lead to an outstanding enhancement of photooxidation performance. Furthermore, abundant highly reactive hydroxyl radicals ( * OH) and superoxide radicals ( * O 2 À ), which are efficient intermediates with vivid oxidation ability, can further enhance the photocatalytic activity of RE-doped CeO 2 . A cost-effective strategy for designing CeO 2 -based semiconductor photocatalysts doped with multitudinous RE ions that have enhanced photooxidation performance is presented in this paper.[a] Assoc.

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“…8(c) demonstrates that the optical reflectivity spectra with respect to the applied electric field at given phonon energies provide basic information about various critical points of transition. We extracted the electric field tailored, manipulated and controlled optical reflectivity for CuBr below, above and in a negative polarization applied electric field using the fundamental relation: 46 …”

Section: Resultsmentioning

confidence: 99%

Electric field engineering and modulation of CuBr: a potential material for optoelectronic device applications

Arif

2023

RSC Adv.

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The mechanism of photocatalyst and the effects of co-doping CeO2 on refractive index and reflectivity from DFT calculation

Cited by 26 publications

References 88 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

Design and Synthesis of Sm, Y, La and Nd‐doped CeO₂ with a broom‐like hierarchical structure: a photocatalyst with enhanced oxidation performance

Electric field engineering and modulation of CuBr: a potential material for optoelectronic device applications

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The mechanism of photocatalyst and the effects of co-doping CeO2 on refractive index and reflectivity from DFT calculation

Cited by 26 publications

References 88 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

Design and Synthesis of Sm, Y, La and Nd‐doped CeO2 with a broom‐like hierarchical structure: a photocatalyst with enhanced oxidation performance

Electric field engineering and modulation of CuBr: a potential material for optoelectronic device applications

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Design and Synthesis of Sm, Y, La and Nd‐doped CeO₂ with a broom‐like hierarchical structure: a photocatalyst with enhanced oxidation performance