Cargando…

DFT Insights into the Role of Relative Positions of Fe and N Dopants on the Structure and Properties of TiO(2)

The location and nature of the doped elements strongly affect the structural, electronic and optical properties of TiO(2). To tailor the band structure and modify the photoelectrochemical properties of TiO(2), a pair of dopants is selected. Fe and N atoms are inserted in the TiO(2) network at substi...

Descripción completa

Detalles Bibliográficos
Autores principales:	Ramin Gul, Sahar, Khan, Matiullah, Yi, Zeng, Wu, Bo
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5849010/ https://www.ncbi.nlm.nih.gov/pubmed/29470393 http://dx.doi.org/10.3390/ma11020313

Ejemplares similares

TiO(2 )Band Restructuring by B and P Dopants
por: Li, Lei, et al.
Publicado: (2016)

Analysis of Indium Oxidation State on the Electronic Structure and Optical Properties of TiO(2)
por: Khan, Matiullah, et al.
Publicado: (2018)

Investigation of photocatalytic degradation of phenol by Fe(III)-doped TiO(2) and TiO(2) nanoparticles
por: Hemmati Borji, Saeedeh, et al.
Publicado: (2014)

Stability of non-metal dopants to tune the photo-absorption of TiO(2) at realistic temperatures and oxygen partial pressures: A hybrid DFT study
por: Basera, Pooja, et al.
Publicado: (2019)

Effects of crystallization and dopant concentration on the emission behavior of TiO(2):Eu nanophosphors
por: Pal, Mou, et al.
Publicado: (2012)

Hybrid Functional Study on Electronic and Optical Properties of the Dopants in Anatase TiO(2)
por: Wanniarachchi, W. A. Chapa Pamodani, et al.
Publicado: (2023)

DFT Calculation of Carbon-Doped TiO(2) Nanocomposites
por: Gustavsen, Kim Robert, et al.
Publicado: (2023)

Difference in structural and chemical properties of sol–gel spin coated Al doped TiO(2), Y doped TiO(2) and Gd doped TiO(2) based on trivalent dopants
por: Mohd Said, Nor Damsyik, et al.
Publicado: (2018)

Influence of Mg, Cu, and Ni Dopants on Amorphous TiO(2) Thin Films Photocatalytic Activity
por: Kavaliunas, Vytautas, et al.
Publicado: (2020)

Reduction of dopant ions and enhancement of magnetic properties by UV irradiation in Ce-doped TiO(2)
por: Wu, Tai-Sing, et al.
Publicado: (2021)

DFT Study of Methylene Blue Adsorption on ZnTiO(3) and TiO(2) Surfaces (101)
por: Jaramillo-Fierro, Ximena, et al.
Publicado: (2021)

TiO(x)N(y)/TiO(2) Photocatalyst for Hydrogen Evolution under Visible-Light Irradiation. I: Characterization of N in TiO(x)N(y)/TiO(2) Photocatalyst
por: Ozawa, Akiyo, et al.
Publicado: (2019)

The superior photocatalytic performance and DFT insights of S-scheme CuO@TiO(2) heterojunction composites for simultaneous degradation of organics
por: Hamad, Hesham, et al.
Publicado: (2022)

Biocompatibility Evaluation of TiO(2), Fe(3)O(4), and TiO(2)/Fe(3)O(4) Nanomaterials: Insights into Potential Toxic Effects in Erythrocytes and HepG2 Cells
por: Paramo, Luis, et al.
Publicado: (2023)

Synergistic effects of dopant (Ti or Sn) and oxygen vacancy on the electronic properties of hematite: a DFT investigation
por: Pan, Haijun, et al.
Publicado: (2020)

DFT Investigations of Au(n) Nano-Clusters Supported on TiO(2) Nanotubes: Structures and Electronic Properties
por: Wang, Ying, et al.
Publicado: (2022)

Preparation of TiO(2) and Fe-TiO(2) with an Impinging Stream-Rotating Packed Bed by the Precipitation Method for the Photodegradation of Gaseous Toluene
por: Zeng, Guangping, et al.
Publicado: (2019)

Enhanced photocatalytic activity of Fe-, S- and N-codoped TiO(2) for sulfadiazine degradation
por: Xin, X., et al.
Publicado: (2023)

TiO(2) Gas Sensors Combining Experimental and DFT Calculations: A Review
por: Yan, Zirui, et al.
Publicado: (2022)

Defects, dopants and Mg diffusion in MgTiO(3)
por: Kuganathan, Navaratnarajah, et al.
Publicado: (2019)

Effect of Formic Acid on the Outdiffusion of Ti Interstitials at TiO(2) Surfaces: A DFT+U Investigation
por: Forrer, Daniel, et al.
Publicado: (2022)

The Electronic Structure and Optical Properties of Anatase TiO(2) with Rare Earth Metal Dopants from First-Principles Calculations
por: Xie, Kefeng, et al.
Publicado: (2018)

TiO(x)N(y)/TiO(2) Photocatalyst for Hydrogen Evolution under Visible Light Irradiation II Degradation of Photocatalytic Activity of TiO(x)N(y)/TiO(2) with Mild Oxidation
por: Ozawa, Akiyo, et al.
Publicado: (2019)

Effect of Fe–N Codoping on the Optical Properties of TiO(2) for Use in Photoelectrolysis of Water
por: Realpe Jimenez, Alvaro, et al.
Publicado: (2021)

Integral Algorithms to Evaluate TiO(2) and N-TiO(2) Thin Films’ Cytocompatibility
por: Zhuravleva, Irina Yu., et al.
Publicado: (2022)

Fe(3+)-Doped TiO(2) Nanotube Arrays on Ti-Fe Alloys for Enhanced Photoelectrocatalytic Activity
por: Yu, Jiangdong, et al.
Publicado: (2016)

Comparison of the Phase Transition and Degradation of Methylene Blue of TiO(2), TiO(2)/Montmorillonite Mixture and TiO(2)/Montmorillonite Composite
por: Zeng, Li, et al.
Publicado: (2019)

Kinetic Aspects of Benzene Degradation over TiO(2)-N and Composite Fe/Bi(2)WO(6)/TiO(2)-N Photocatalysts under Irradiation with Visible Light
por: Lyulyukin, Mikhail, et al.
Publicado: (2023)

DFT and TD-DFT Investigation of a Charge Transfer Surface Resonance Raman Model of N3 Dye Bound to a Small TiO(2) Nanoparticle
por: Birke, Ronald L., et al.
Publicado: (2021)

Insights in the Application of Stoichiometric and Non-Stoichiometric Titanium Oxides for the Design of Sensors for the Determination of Gases and VOCs (TiO(2−x) and Ti(n)O(2n−1) vs. TiO(2))
por: Ramanavicius, Simonas, et al.
Publicado: (2020)

Effective Reinforcement of Visible Light Photocatalytic and Gas Sensing Characteristics of Nanocrystalline TiO(2): Gd-Based Nb and Mo Dopants
por: Alsulaim, Ghayah M.
Publicado: (2023)

Defect annealing in Mn/Fe-implanted TiO2(rutile)
por: Gunnlaugsson, H P, et al.
Publicado: (2014)

Effect of TiO(2) Additives on the Stabilization of h-YbFeO(3) and Promotion of Photo-Fenton Activity of o-YbFeO(3)/h-YbFeO(3)/r-TiO(2) Nanocomposites
por: Tikhanova, Sofia, et al.
Publicado: (2022)

Fabrication of TiO(2) Spheres and a Visible Light Active α-Fe(2)O(3)/TiO(2)-Rutile/TiO(2)-Anatase Heterogeneous Photocatalyst from Natural Ilmenite
por: Usgodaarachchi, Leshan, et al.
Publicado: (2022)

Synthesis and Characterization of N and Fe-Doped TiO(2) Nanoparticles for 2,4-Dimethylaniline Mineralization
por: Faustino, Emerson, et al.
Publicado: (2022)

Modeling Excited States in TiO(2) Nanoparticles: On the Accuracy of a TD-DFT Based Description
por: Berardo, Enrico, et al.
Publicado: (2014)

Understanding the effects of Cr doping in rutile TiO(2) by DFT calculations and X-ray spectroscopy
por: Vásquez, G. Cristian, et al.
Publicado: (2018)

The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO(2) surface: a DFT study
por: Qin, Qiaoqiao, et al.
Publicado: (2020)

Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study
por: Ramin Gul, Sahar, et al.
Publicado: (2018)

TiO(2) and Fe(2)O(3) Films for Photoelectrochemical Water Splitting
por: Krysa, Josef, et al.
Publicado: (2015)

Cannot write session to /tmp/vufind_sessions/sess_l15j0qnq5hps67j7c416bi3v0n