Roles of Cu concentration in the photocatalytic activities of Cu-doped TiO 2 from GGA+ U calculations

Ao, Bingyun; Zhang, Zhengjun; Tang, Tao; Zhao, Yiping

doi:10.1016/j.ssc.2014.12.006

Cited by 22 publications

(10 citation statements)

References 41 publications

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“…As can be observed in the literature, discrepancies exist among the relative stability of impurity atoms in nuclear fuels and other materials derived by different authors. ,,, Apart from the theoretical schemes, different definitions of defect energetics can lead to discrepancy. Generally, the terminology “formation energy of defect”, denoted E f , is more widely used than “incorporation energy”, denoted E i .…”

Section: Theoretical Methodsmentioning

confidence: 99%

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First-Principles Energetics of Some Nonmetallic Impurity Atoms in Plutonium Dioxide

Qiu

et al. 2015

J. Phys. Chem. C

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The energetics of some typical non-metallic impurity atoms (H, Ne, Cl, Ar, Kr and Xe) in PuO 2 are calculated using a projector augmented-wave method under the framework of density functional theory. The Hubbard parameter U and van der Waals corrections are used to describe the strongly correlated electronic behavior of f electrons in Pu and weak interactions of rare gases, respectively. Three incorporation sites of for impurity atoms, i.e., octahedral interstitial, O vacancy, and Pu vacancy sites, are considered. The results indicate that the energetics of impurity atoms depend significantly on the incorporation sites and on atomic properties such as atomic radius and electron affinity. Almost all impurity atoms considered here are energetically unfavorable at the three incorporation sites, with the exception of the F atom at the octahedral interstitial and O vacancy sites. The trends of incorporation energies of rare gas atoms generally reflect a size effect. Furthermore, charge-transfer analysis reveals that the valence electrons can be polarized more easily with increasing atomic number of rare gas elements. Finally, electronic structures of these systems containing impurity atoms also exhibit general trends in their relative stability and chemical bonding character.

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Section: Theoretical Methodsmentioning

confidence: 99%

“…1,23,53,54 Apart from the theoretical schemes, different definitions of defect energetics can lead to discrepancy. Generally, the terminology "formation energy of defect", denoted as E f , is more widely used than "incorporation energy", denoted as E i .…”

Section: Definition Of Energeticsmentioning

confidence: 99%

First-Principles Energetics of Some Nonmetallic Impurity Atoms in Plutonium Dioxide

Qiu

et al. 2015

J. Phys. Chem. C

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“…10,11 Doping of TiO 2 is a commonly adopted method in band edge movement engineering. [12][13][14][15][16][17][18][19][20][21][22][23][24] However, doping with non-metal elements was limited by the electronegativity and radius of the non-metal dopant, 25 and doping with transition metal was suffered from a thermal instability. 26 While, in recent years, lanthanides has been widely investigated due to their electronic, optical, and chemical characteristic arising from 4f electrons.…”

Section: Introductionmentioning

confidence: 99%

Band edge movement in dye sensitized Sm-doped TiO₂ solar cells: a study by variable temperature spectroelectrochemistry

et al. 2015

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Pure TiO 2 and 8 at.% Sm-doped TiO 2 nanoparticles are prepared via a novel hydrolysis followed by a hydrothermal process at 473 K for 24 h and successfully used into the photoanode of dye sensitized solar cells (DSSCs). The performance of DSSC based on 8 at.% Sm-doped TiO 2 is significantly better compare to DSSC based on undoped TiO 2 . The J sc is 14.53 mA cm -2 and η is 6.78%, which is 15% and 5% higher than that of DSSC based on undoped TiO 2 , respectively. The results of variable temperature spectroelectrochemistry study shows that the conduction band edge of 8 at.% Sm-doped TiO 2 shift positively. The lower conduction band position enhances the driving force of electrons and improves the electron injection efficiency from the lowest unoccupied molecular orbital (LUMO) of the dye to the conduction band (CB) of TiO 2 , and the narrower band gap expands the response in the visible region and increases the utilization percentage of sunlight. These are all contributed to enhanced the performance of cells based on 8 at.% Sm-doped TiO 2 photoanode. The as prepared Sm-doped TiO 2 material is proven in detail to be a better photoanode material than pure TiO 2 .

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“…By calculation, the CB minimum of pure TiO 2 and Cu‐doped TiO 2 polycrystal is −0.31 and −0.27 eV, respectively. The doping Cu mainly modifies the valence band of TiO 2 , leading to the uplift of the valence band maximum, while it has a relatively insignificant influence on the conduction band minimum [22]. This phenomenon is similar to that of Ni 2+ ‐doped TiO 2 [23].…”

Section: Resultsmentioning

confidence: 95%

In situ synthesis and photocatalytic hydrogen production of plate‐like Cu‐doped TiO ₂ polycrystal with crystal‐axis orientation

Wang

Zhou

et al. 2020

Micro & Nano Letters

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Roles of Cu concentration in the photocatalytic activities of Cu-doped TiO 2 from GGA+ U calculations

Cited by 22 publications

References 41 publications

First-Principles Energetics of Some Nonmetallic Impurity Atoms in Plutonium Dioxide

First-Principles Energetics of Some Nonmetallic Impurity Atoms in Plutonium Dioxide

Band edge movement in dye sensitized Sm-doped TiO₂ solar cells: a study by variable temperature spectroelectrochemistry

In situ synthesis and photocatalytic hydrogen production of plate‐like Cu‐doped TiO ₂ polycrystal with crystal‐axis orientation

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Roles of Cu concentration in the photocatalytic activities of Cu-doped TiO 2 from GGA+ U calculations

Cited by 22 publications

References 41 publications

First-Principles Energetics of Some Nonmetallic Impurity Atoms in Plutonium Dioxide

First-Principles Energetics of Some Nonmetallic Impurity Atoms in Plutonium Dioxide

Band edge movement in dye sensitized Sm-doped TiO2 solar cells: a study by variable temperature spectroelectrochemistry

In situ synthesis and photocatalytic hydrogen production of plate‐like Cu‐doped TiO 2 polycrystal with crystal‐axis orientation

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Product

Resources

About

Band edge movement in dye sensitized Sm-doped TiO₂ solar cells: a study by variable temperature spectroelectrochemistry

In situ synthesis and photocatalytic hydrogen production of plate‐like Cu‐doped TiO ₂ polycrystal with crystal‐axis orientation