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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Energy Materials 2017: Materials in Clean Power
Presentation Title Defect Chemistry of Black Anatase TiO2: An Ab Initio Study
Author(s) Heechae Choi, Taeseup Song, Seungchul Kim
On-Site Speaker (Planned) Heechae Choi
Abstract Scope Due to the strong photocatalytic activity and metallicity, black TiO<SUB>2</SUB> is regarded as a promising material in wide ranges of energy and environmental applications. A number of experimental and theoretical works have been devoted to understanding the rich solar-light harvesting and high electrical conductivity of black TiO<SUB>2</SUB>. However, the origins of the defect states and metallicity are still in debate. In this study, using ab initio molecular dynamics simulations and electronic structure calculations based on DFT+U method, we investigated defect chemistry for high temperature reduction condition. We found that the positions of defect levels induced by oxygen vacancies are changed by lattice distortions and metallicity is mainly originated from a newly suggested defect complex, (Ti<SUB>i</SUB>-V<SUB>O</SUB>)<SUP>4+</SUP>, which is stabilized in low oxygen partial pressure and high temperature.
Proceedings Inclusion? Planned: Stand-alone book in which only your symposium’s papers would appear (indicate title in comments section below)

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

C-21: Novel Hydrogen Storage Reaction Pathway of LiBH4+MgH2 Mixtures Enabled by Ball Milling and Aerosol Spraying
C-22: Pyrolysis of Different Wood Species Investigated by TGA-GC-MS
Corrosion of Energy System Materials in Supercritical Carbon Dioxide (sCO2)
Creep-Fatigue-Oxidation Interactions under Fossil Energy Service Conditions
Defect Chemistry of Black Anatase TiO2: An Ab Initio Study
Early Stage Oxidation of Alloy 617 in CO2 Power Cycle Environments
Effect of Pressure and Thermal Cycling on Compatibility in CO2 for Concentrated Solar Power Applications
High Temperature Oxidation of Ni-base Alloys and Stainless Steels in Supercritical CO2 for Power Systems Applications
Manipulating Creep through Modifying Gamma Prime Coarsening Rate in Haynes 282 for A-USC Power Plants
Microstructural Stability of High Cr Containing FeCrAl Alloys with Minor Alloying Additions
Nickel-doped Titania Nanotube Arrays and Their Application in Hydrogen Production
Pb-Bi-Sb and Pb-Bi-Ge: Novel Alternative Alloys for Application as Heat-transport Fluids in Concentrated Solar Power Systems
Phase Relation Prediction for AgxCu1-xGayIn1-ySe2 PV Absorber Layers
Solid-State, High-Shear Manufacturing to Enable Lower Cost and Higher Performance Materials for Energy Conversion
The Composite Materials with Semiconductor and Ionic Conductor for Novel Low Temperature Solid Oxide Fuel Cells
The Impacts of Alternative Fuels and Associated High Water Vapor Content Environments on the Stability and Aging of Turbine Hot-Section Materials
Transient Liquid Phase Bonding of Ni-based-superalloy-H230 for Microchannel Heat Exchanger for Application in Supercritical CO2 Cycles

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