A complete <i>ab initio</i> thermodynamic and kinetic catalogue of the defect chemistry of hematite α-Fe<sub>2</sub>O<sub>3</sub>, its cation diffusion, and sample donor dopants
Shehab Shousha, Sarah Khalil, Mostafa Youssef
Abstract
to avoid compensating the donors with Fe vacancies. A synergistic comparison of our theoretical model and the experimental results on Ti-doped hematite led us to propose that free electrons and small polarons coexist and both contribute to n-type conductivity. Our validated model of defective hematite is a foundation to study hematite in applications such as corrosion and water splitting.
Topics & Concepts
HematiteChemistryDopantAnnealing (glass)Ionic bondingDiffusionPolaronIonChemical physicsElectronDopingMineralogyThermodynamicsCondensed matter physicsMaterials scienceMetallurgyPhysicsOrganic chemistryQuantum mechanicsIron oxide chemistry and applicationsMetal Extraction and BioleachingRadioactive element chemistry and processing