Our analysis revealed distinct structural and electronic properties, including the presence of localized Ti 3+ polarons, which contribute to surface stability and may influence catalytic behavior. Focusing on Rh single atoms anchored to TiO2, we observed that extreme surface reductions significantly increase the Rh binding energy Molecular dynamics (MD) simulations are carried out for all low-index TiO2 surfaces using the Atomic Simulation Environment (ASE) , with the velocity Verlet algorithm applied and a time step of 1 fs. The simulations are performed within a canonical NVT ensemble, where temperature control is maintained using a Berendsen thermostat to ensure efficient thermal regulation. The systems are equilibrated at 300 K over a duration of 50 ps, with a Berendsen thermostat time constant set to 0.5 ps.