Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2

Arrouvel, Corinne; Parker, Stephen C.

doi:10.21577/0103-5053.20190123

Cited by 4 publications

(3 citation statements)

References 47 publications

(83 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, this does not guarantee that rutile is the best material because intercalation energy, the number of neighboring sites, and hopping distances are also important factors. DFT calculations 76 verified the main observations for Li diffusion on TiO 2 -B (001) found from force field calculations but with a smaller activation barrier (0.73 eV vs. 1.07 eV from force field calculations 75 ). The doping of Li-ion in different intercalation sites of the ( 100) and (001) ultrathin sheets of TiO 2 (B) was theoretically studied by Juan et al 77 On the (100) surface, Li intercalation (0.64 eV) has a higher barrier than Li diffusion (0.26 eV), suggesting that Li atoms prefer to diffuse throughout the widest channels of these systems.…”

Section: Doping Of Main Group Metal On Tio 2 Surfacessupporting

confidence: 77%

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Wang,

Abdullahi

et al. 2023

WIREs Comput Mol Sci

View full text Add to dashboard Cite

Titanium dioxide (TiO2) is one of the most technologically promising oxides with a broad range of catalytic and photocatalytic activities. Theoretical modeling, especially density functional theory calculations, has been extensively carried out to understand the geometric structure, electronic structure, reactivity, and reaction mechanisms of TiO2 systems, as well as to develop new catalysts with improved performances. This review summarizes the recent theoretical progress on the well‐defined surfaces of TiO2 crystalline, and focuses on the structures, adsorptions, and reactions on the surface and at the interface. The theoretical methods and models, surface defects, surface doping, water splitting and H2 evolution, methanol conversion, CO2 reduction and CO oxidation, SOx and NOx degradation, CH4 conversion, organic pollutant degradation, CH bond activation and CC bond formation, dye sensitization, as well as the applications of TiO2 in some other fields, have been discussed in detail.This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Matmandatory approximaterials Science Electronic Structure Theory > Density Functional Theory

show abstract

Section: Doping Of Main Group Metal On Tio 2 Surfacessupporting

confidence: 77%

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Wang,

Abdullahi

et al. 2023

WIREs Comput Mol Sci

View full text Add to dashboard Cite

show abstract

“…The bulk form of brookite TiO 2 exhibits lattice parameters of a = 9.241 Å, b = 5.489 Å, and c = 5.182 Å. [4] Figure 1 Unit cell of brookite TiO 2 .…”

Section: Resultsmentioning

confidence: 99%

Surface energy calculation of brookite TiO2 using Inverse Wulff Construction

Lai,

Zhao,

Tong

2023

J. Phys.: Conf. Ser.

View full text Add to dashboard Cite

The Wulff construction methodology proves to be a highly useful approach in predicting the morphologies of nanoparticles. However, this approach requires the precise determination of surface energies for all orientations, which can be a challenging task due to the inherent complexity of measuring surface-free energies. In this work, the inverse Wulff construction is employed to effectively predicted surface energies from brookite TiO2 particle morphologies. This method can provide guidance for researchers to understand how to control the brookite TiO2 crystal morphology according to the synthetic method used.

show abstract

“…Therefore, the exact capability is greater and the density is lower compared with that of the former phases. Among these varied phases of crystal, the greatest steady main phase is rutile, while for nanomaterials [36]. The phase of anatase and brookite are usually more stable than the rutile phase because the surface energy of them is less than that of the rutile.…”

Section: Tio2 Structurementioning

confidence: 99%

Review on: TiO2 Thin Film as a Metal Oxide Gas Sensor

Rzaij

Abass

2020

J. Chem. Rev.

View full text Add to dashboard Cite

Titanium dioxide is an important metal oxide semiconductor (MOSs) used in many electronic applications, the most famous of which are gas sensor applications. This review discusses the techniques used for preparing the TiO2 thin films and the effect of the crystalline phases in which this compound forms, on the gas sensing properties. There are three phases to crystallize titanium dioxides, brookite, anatase, and rutile phase. Amongst these varied phases of crystal, the greatest steady main phase is rutile. The phase of anatase and brookite are usually more stable than the rutile phase as the surface energy of them is less than that of the rutile. Therefore, the applications of sensing by anatase TiO2 and rutile TiO2 were fully studied. TiO2 characterizations were established on surface reactions using oxidizing or reducing gases, which; therefore, influences the conductivity of the film. Titanium dioxide gas sensors have healthier steadiness and sensitivity at high temperature compared with that of the other metal oxides. Surveys on titanium dioxide thin film applied in gas sensor devices used in a varied range of applications such as sensor devices, dye-sensitized solar cells, and catalysis. The gas sensor is a function of the crystal structure, particle size, morphology, and the method of synthesis. In this work, characteristic of the titanium dioxide films investigated using various techniques, as reported by many researchers. The aim of this study was to review previous studies through which the best properties can obtained to manufacture TiO2 gas sensor thin films with high sensitivity.

show abstract

Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2

Cited by 4 publications

References 47 publications

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Surface energy calculation of brookite TiO2 using Inverse Wulff Construction

Review on: TiO2 Thin Film as a Metal Oxide Gas Sensor

Contact Info

Product

Resources

About

Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2

Cited by 4 publications

References 47 publications

Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation

Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation

Surface energy calculation of brookite TiO2 using Inverse Wulff Construction

Review on: TiO2 Thin Film as a Metal Oxide Gas Sensor

Contact Info

Product

Resources

About

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation