Phys Chem Chem Phys 2021 Sep 15;23(35):19854-19861. Epub 2021 Sep 15.
Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai, 200237, P. R. China.
Oxygen vacancies (O) are widely considered to play crucial roles in photocatalysis, but how and why they contribute to improved performances remains controversial. In this work, we studied the promotional effect of O on photoelectron transfer in TiO, using first-principles density functional theory calculations with correction for on-site Coulomb interactions. We explicitly identified three types of O with different charge states (, charge-neutral , monovalent , divalent O) electronic structure analysis. Read More