Novel visible-light sensitive vanadate photocatalysts for water oxidation: implications from density functional theory calculations

2015 ◽  
Vol 3 (20) ◽  
pp. 10720-10723 ◽  
Author(s):  
Peng Li ◽  
Naoto Umezawa ◽  
Hideki Abe ◽  
Jinhua Ye
Keyword(s):  
Density Functional Theory ◽  
Visible Light ◽  
Water Oxidation ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Reactions ◽  
Functional Theory

New vanadate photocatalysts, Ag2Sr(VO3)4 and Sr(VO3)2, are theoretically designed for water oxidation reactions. The calculations have shown that the new photocatalysts possess desirable electronic structures. Our experiments demonstrated that these vanadates efficiently oxidize water to O2 under irradiation of visible light.

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

scholarly journals Annealing effects on the structural and dielectric properties of (Nb + In) co-doped rutile TiO2 ceramics

RSC Advances ◽  
2019 ◽  
Vol 9 (15) ◽  
pp. 8364-8368 ◽  
Author(s):  
Lanling Zhao ◽  
Jun Wang ◽  
Zhigang Gai ◽  
Jichao Li ◽  
Jian Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dielectric Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Annealing Effects ◽  
Co Doped

Density functional theory calculations were conducted to investigate the electronic structures of rutile Ti16O32, Ti13Nb2InO32, and Ti13Nb2InO31 systems.

DFT studies on the distinct mechanisms of C–H activation and oxidation reactions mediated by mononuclear- and binuclear-palladium

2018 ◽  
Vol 47 (17) ◽  
pp. 6102-6111 ◽  
Author(s):  
Lu-Lu Zhang ◽  
Lei Zhang ◽  
Shi-Jun Li ◽  
De-Cai Fang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Dft Studies ◽  
Oxidation Reactions ◽  
Functional Theory

A series of density functional theory calculations have been carried out to investigate the detailed mechanisms of C–H activation and oxidation reactions, and further to disclose the distinct effects of mononuclear- and binuclear-palladium on these reaction pathways.

First-principles study on codoping effect to enhance photocatalytic activity of anatase TiO2

2017 ◽  
Vol 31 (06) ◽  
pp. 1750036
Author(s):  
Yujie Bai ◽  
Qinfang Zhang ◽  
Fubao Zheng ◽  
Yun Yang ◽  
Qiangqiang Meng ◽  
...  
Keyword(s):  
Visible Light ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Energy Gap ◽  
Density Functional Theory Calculations ◽  
Band Edge ◽  
Electron Hole ◽  
Functional Theory ◽  
Rich Condition

Codopant is an effective approach to modify the bandgap and band edge positions of transition metal oxide. Here, the electronic structures as well as the optical properties of pristine, mono-doped (N/P/Sb) and codoped (Sb, N/P) anatase TiO2 have been systematically investigated based on density functional theory calculations. It is found that mono-doped TiO2 exhibits either unoccupied or partially occupied intermediate state within the energy gap, which promotes the recombination of electron-hole pairs. However, the presence of (Sb, N/P) codopant not only effectively reduces the width of bandgap by introducing delocalized occupied intermediate states, but also adjusts the band edge alignment to enhance the hydrogen evolution activity of TiO2. Moreover, the optical absorption spectrum for (Sb, N/P) codoped TiO2, which is favored under oxygen-rich condition, demonstrates the improvement of its visible light absorption. These findings will promote the potential application of (Sb, N/P) codoped TiO2 photocatalysis for water splitting under visible light irradiation.

scholarly journals On topological materials as photocatalysts for water splitting by visible light

2021 ◽  
Author(s):  
Ahmad Ranjbar ◽  
Hossein Mirhosseini ◽  
Thomas D Küehne
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
Water Oxidation ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Edge ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Hartree Fock ◽  
Topological Materials

Abstract We performed virtual materials screening to identify promising topological materials for photocatalytic water splitting under visible light irradiation. Topological compounds were screened based on band gap, band edge energy, and thermodynamics stability criteria. In addition, topological types for our final candidates were computed based on electronic structures calculated by means of hybrid density functional theory including exact Hartree-Fock exchange. Our final list contains materials which have band gaps between 1.0 eV and 2.7 eV in addition to band edge energies suitable for water oxidation and reduction. However, the topological types of these compounds calculated with the hybrid functional differ from those reported previously. To that end, we discuss the importance of computational methods for the calculation of atomic and electronic structures in materials screening processes.

Germanium Adsorption on SrTiO3 (001) 2×1 Surface: A Density Functional Theory Study

2012 ◽  
Vol 463-464 ◽  
pp. 484-488
Author(s):  
Jun Jie Wang ◽  
Isabelle Lefebvre
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Lattice Parameter ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Site Selectivity ◽  
Threading Defects

Integrating germanium on Si is one of the major challenges of epitaxial growth and presents important applicative interest. Recently, SrTiO3 was adopted as a buffer layer to accommodate the mismatch between Ge and Si. Germanium can take its bulk lattice parameter as soon as the growth begins without threading defects on SrTiO3 surface. However, the details of Ge adsorption on SrTiO3 surface are not clear. In present work, the electronic structures of Ge deposited on the SrTiO3 (001) 2×1 Double Layer (DL) TiO2 surfaces were investigated by means of density functional theory calculations. Several stable adsorption sites are identified. It is found that the germanium adsorption shows site selectivity and causes noticeable surface distortion. The charge transfer from germanium atom to surface contributes to the formation of strong Ge-O bondings and surface metallization.

scholarly journals Tungsten and Molybdenum Heteropolyanions with Different Central Ions—Correlation between Theory and Experiment

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 187
Author(s):  
Piotr Niemiec ◽  
Renata Tokarz-Sobieraj ◽  
Małgorzata Witko
Keyword(s):  
Density Functional Theory ◽  
Redox Potential ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Redox Properties ◽  
Functional Theory ◽  
Energy Interaction ◽  
Theory And Experiment ◽  
Influence Of Solvent

Density functional theory calculations were carried out to investigate the electronic structures of Keggin-typed [XMo12O40]n− and [XW12O40]n− anions with different heteroatoms (X = Zn2+, B3+, Al3+, Ga3+, Si4+, Ge4+, P5+, As5+, and S6+). The influence of solvent on redox properties of heteropolyanions was discussed. For [XW12O40]n− systems two linear correlation: first, between the experimental redox potential and energies of LUMO orbital; and second, between the experimental redox potential and total energy interaction (calculated between internal tetrahedron (XO4n−), and rest of Kegging anion skeleton, (W12O36)) were designated. Taking into account the similarity of XW12O40n− and XMo12O40n− systems (in geometry and electronic structure), the estimated redox potential of molybdenum heteropolyanions (with X being p block elements) in different solvent were proposed.

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