For the TiO2 (110) surface, asymmetric slab models are constructed based on (2×4) surface unit cells, consisting of at least 11 atomic layers, where the bottom six layers are constrained to their bulk positions. Geometry optimization of the slabs is carried out using a conjugate gradient algorithm. To mitigate artificial electrostatic interactions, a dipole correction is applied perpendicular to the surface . For molecular dynamics simulations, symmetric slab models are used across all low-index facets including five rutile and five anatase surfaces, allowing the collection of various atomic configurations to support the development of initial machine-learning interatomic potentials (MLIPs).