“…Many experimental studies reported on the synthesis and the characterization of 3d TM doped rutile TiO2 materials. 26,36,39,40,[43][44][45]47,51,[83][84][85][86][87][88][89][90][91] Figure 6b sums up the domain limits of cationic species in this specific host material as proposed by Mizushima et al [43][44][45]47 based on experimental (e.g., photocurrent) and theoretical (semi-empirical model supported by photoconductivity and photo-ESR measurements) considerations. Namely, experimentally observed ionic species in TiO2rutile, i.e., V 5+ , V 4+ and V 3+ 26,44,51 , Mn 4+ , Mn 3+ and Mn 2+ 47,51,83-85 , Fe 4+ and Fe 3+ 39,43,47,51,86,88,91 , Cu 2+ and possibly Cu + 89,90 , and Ni 3+ and Ni 2+ 36,40,51 , possibly stabilized for different material's shape (nanorods, nanopowders, thin films) are predicted from our simulations.…”