The Modification of Anatase TiO2 (001) Surface by N or S Atom: A DFT Investigation

2014 ◽  
Vol 941-944 ◽  
pp. 588-592
Author(s):  
Zong Bao Li ◽  
Xia Wang
Keyword(s):  
Density Functional Theory ◽  
Visible Light ◽  
Electronic Structures ◽  
Density Functional ◽  
Light Response ◽  
Functional Theory ◽  
Visible Light Response ◽  
The Density Functional Theory ◽  
Elemental Doping ◽  
Formation Energies

The electronic of S-doped and N-doped anatase TiO2(001) surfaces were investigated using the density functional theory (DFT). Substitutional and interstitial configurations of N and S atoms doped in anatase TiO2(001) surface and sub-surface at different sites were considered and all the formation energies were obtained. The perfect strutures of atoms doping were obstained by formation energies comparisions. The electronic structures of the results indicated that the elemental doping has much more efficient and stable photocatalyst than the pristine one, which narrowed the band gap of TiO2and improved its visible-light response activity.

Enhanced visible light photocatalytic activity of anatase TiO2 through C, N, and F codoping

2014 ◽  
Vol 92 (1) ◽  
pp. 71-75 ◽  
Author(s):  
Zongbao Li ◽  
Wang Xia ◽  
Lichao Jia
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Density Functional ◽  
Light Response ◽  
Anatase Tio2 ◽  
Functional Theory ◽  
Visible Light Response ◽  
Elemental Doping ◽  
Visible Light Photocatalytic ◽  
Good Agreement

The electronic and optical properties of pure, C-doped, (C, F)-codoped, (C, N)-codoped, and (C, N, F)-codoped anatase TiO2 are investigated by using density functional theory (DFT). The results indicate that elemental doping creates a much more efficient and stable photocatalyst than pristine, which narrows the band gap of TiO2 and realizes its visible light response activity. With the incorporation of F into (C, N)-codoped TiO2, strong visible light absorption and photocatalytic activity are further increased. It also verifies the reliability of our calculations for good agreement with the experimental results in the optical absorption of (C, N)-codoped and (C, N, F)-codoped.

First-Principle Study of Electronic Structure and Enhanced Visible-Light Photocatalytic Activity of Anatase TiO2 through C and F Codoping

2013 ◽  
Vol 746 ◽  
pp. 400-405 ◽  
Author(s):  
Zong Bao Li ◽  
Xia Wang
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Band Gap ◽  
Density Functional ◽  
Light Response ◽  
Functional Theory ◽  
Visible Light Photocatalytic Activity ◽  
Visible Light Response ◽  
The Density Functional Theory ◽  
Visible Light Photocatalytic

The large intrinsic band gap in TiO2has hindered severely its potential application for visible-light irradiation, while anion doping has led to decreases in visible-light photocatalytic activity in spite of narrowing the host band gap. In this study, we have used cation-passivated codoping of (C, F), (C, 2F) and (2C, F) to modify the band edges of anatase TiO2to extend absorption to longer visible-light wavelegenths using the density functional theory based on GGA + U method. The results indicate that the codoping of C/F=1/1 cases have much more efficient and stable photocatalyst than pristine one and the others, which narrow the band gaps and realize the visible-light response activities.

Density Functional Theory Studies of Electronic Structures and Hyperfine Interactions of Muonium in Imidazole

2015 ◽  
Vol 749 ◽  
pp. 134-138 ◽  
Author(s):  
Pek Lan Toh ◽  
Shukri Sulaiman ◽  
Mohamed Ismail Mohamed Ibrahim ◽  
Lee Sin Ang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Hyperfine Interactions ◽  
Geometry Optimization ◽  
Optimization Procedure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Total Energies ◽  
Structure Calculations

We carried out ab initio electronic structure calculations in the frameworks of the Density Functional Theory (DFT) to study the electronic structures and hyperfine interaction of muonium (Mu) in imidazole (C3H4N2) and 1–methylimidazole (CH3C3H3N2). The local energy minima and hyperfine interactions of the Mu trapped at the three studies sites were determined by performing geometry optimization procedure. The results show the total energies for all three studied sites are close to one another. The Mu hyperfine interactions were also determined, with the corresponding values vary from 343.00 MHz to 471.28 MHz for the imidazole–Mu cluster, and from 380.21 MHz – 465.57 MHz to 475.93 MHz for the cluster of 1–methylimidazole–Mu, respectively.

First-principles study of the structural and elastic properties of Ti5Si3 with substitutions Zr, V, Nb, and Cr

2010 ◽  
Vol 25 (12) ◽  
pp. 2317-2324 ◽  
Author(s):  
Hui-Yuan Wang ◽  
Wen-Ping Si ◽  
Shi-Long Li ◽  
Nan Zhang ◽  
Qi-Chuan Jiang
Keyword(s):  
Density Functional Theory ◽  
Elastic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Elastic Moduli ◽  
Site Occupancy ◽  
Formation Enthalpy ◽  
Functional Theory ◽  
The Density Functional Theory

The formation enthalpy, electronic structures, and elastic moduli of the intermetallic compound Ti5Si3 with substitutions Zr, V, Nb, and Cr are investigated by using first-principles methods based on the density-functional theory. Our calculation shows that the site occupancy behaviors of alloying elements in Ti5Si3, determined by their atom radius, are consistent with the available experimental observations. Furthermore, using the Voigt–Reuss–Hill (VRH) approximation method, we obtained the bulk modulus B, shear modulus G, and the Young’s modulus E. Among these four substitutions, the V, Nb, and Cr substitutions can improve the ductility of Ti5Si3 effectively, while Zr substitution has little effect on the elastic properties of Ti5Si3. The elastic property variations of Ti5Si3 due to different substitutions are found to be correlated with the Me4d–Me4d antibonding and the strengthened Me4d–Si bonding in the solids.

Computational insights into the photophysical and electroluminescence properties of homoleptic fac-Ir(C^N)3 complexes employing different phenyl-derivative-featuring phenylimidazole-based ligands for promising phosphors in OLEDs

2016 ◽  
Vol 45 (7) ◽  
pp. 3034-3047 ◽  
Author(s):  
Jieqiong Li ◽  
Li Wang ◽  
Kenan Sun ◽  
Jinglai Zhang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Photophysical Properties ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Phenyl Derivative ◽  
The Density Functional Theory

The electronic structures and photophysical properties of three homoleptic iridium(iii) complexes IrL3 with C^N ligands are investigated by means of the density functional theory method.

Single-atom Pt on non-metal modified graphene sheets as efficient catalysts for CO oxidation

2019 ◽  
Vol 43 (24) ◽  
pp. 9555-9565 ◽  
Author(s):  
Yanan Tang ◽  
Haiquan Zhang ◽  
Jincheng Zhou ◽  
Weiguang Chen ◽  
Huadou Chai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Catalytic Properties ◽  
Single Atom ◽  
Graphene Sheets ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Modified Graphene

By the density functional theory (DFT) calculations, the formation geometries, electronic structures and catalytic properties of metal Pt and nonmetal (NM) atom-co-modified graphene (Pt–3NM–graphene, NM = N, Si, P) as reactive substrates were investigated.

scholarly journals The electronic and transport properties of (VBz)n@CNT and (VBz)n@BNNT nanocables

2015 ◽  
Vol 3 (16) ◽  
pp. 4039-4049 ◽  
Author(s):  
Xiu Yan Liang ◽  
Guiling Zhang ◽  
Peng Sun ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Boron Nitride ◽  
Transport Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Boron Nitride Nanotube ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function

The electronic structures and transport properties of prototype carbon nanotube (CNT) (10,10) and boron–nitride nanotube (BNNT) (10,10) nanocables, including (VBz)n@CNT and (VBz)n@BNNT (where Bz = C6H6), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods.

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.

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