Interestingly, the Rh atom binds much more strongly to TiO1.69 than to TiO1.98, with binding energies of -6.912 eV and -3.800 eV, respectively. This difference can be attributed to the significant polaron accumulation on the TiO1.69 surface, as shown in Figure . The Ti 3+ centers create localized electronic states and increase the electron density at the surface, enhancing charge transfer to the Rh atom. Bader charge analysis supports this, revealing a negative charge (ΔQ) of -1.27 on the Rh atom bound to TiO1.69, compared to a nearly neutral charge of -0.11 on Rh bound to TiO1.98.