Abstract:Oxygen vacancies (OVs) are important for changing the geometric and electronic structure as well as the chemical properties of anatase TiO2. In this work, we performed a DFT calculation on the electronic structure and catalytic performance of anatase TiO2 (101) with different numbers of OVs. A comparison of the measured XRD results with the simulated ones of TiO2 demonstrates that OVs can cause changes in the crystal structure. The changes in the electronic structure (Mulliken charges, band structure, and part… Show more
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