Lastly, it is important to note that Figure The side view of the reconstructed TiO2(110) surface in Figure illustrates the accumulation of Ti 3+ polarons, particularly in the surface and two subsurface layers, which play a crucial role in stabilizing the surface structure (see Figure for the entire spin density distribution). Similar to the Ti2O3-(1×2) reconstruction observed in previous studies, where polarons form due to excess electrons from the removal of oxygen atoms, the localized electrons in our system are trapped at Ti sites, reducing Ti 4+ to Ti . The surface reconstruction in rutile TiO2, particularly with the incorporation of crystallographic shear planes, creates regions where polarons accumulate, reducing the system's internal strain and stabilizing the overall structure. This behavior is consistent with findings that the formation of asymmetric reconstructions is driven by polaron-polaron interactions and their ability to mitigate electrostatic repulsion through spatial separation . In our structure, the localization of Ti 3+ polarons near the surface mirrors this behavior, contributing to the stability by enabling electron trapping at the surface and near defect sites, thus reducing the Coulombic repulsion between these excess charges.