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A density functional theory + U systematic theoretical study was performed on the geometry, electronic structure, and energies of properties relevant for the chemical reactivity of TiO 2 anatase. The effects of D3(BJ) dispersion correction and the Hubbard U value over the energies corresponding to the TiO 2 /Ti 2 O 3 reduction reaction, the oxygen vacancy formation, and transition-metal doping were analyzed to attain an accurate and well-balanced description of these properties. It is suggested to fit the Hubbard correction for the metal dopant atom by taking as reference the observed low spin-high spin (HS) energy difference for the metal atom. PBEsol-D3 calculations revealed a distinct electronic ground state for the yttrium-doped TiO 2 anatase surface depending upon the type of doping and interstitial or substitutional defects. Based on the calculations, it was found that a HS state explains the observed ferromagnetism in cobalt-substituted TiO 2 anatase. The results presented herein might be relevant for further catalytic studies on TiO 2 anatase using a large surface model that would be worthwhile for heterogeneous catalysis simulations.

Relevance of Dispersion and the Electronic Spin in the DFT + U Approach for the Description of Pristine and Defective TiO2 Anatase

Relevance of Dispersion and the Electronic Spin in the DFT + U Approach for the Description of Pristine and Defective TiO₂ Anatase