Dual‐Site Synergistic Mechanism via Single‐Atom and Vacancy Drives Lattice Oxygen Activation in Layered Double Hydroxides

. First-principles calculations reveal that Mo single atoms coupling with oxygen vacancies exhibit enhanced adsorption capability, and promote lattice oxygen activation, synergistically optimizing the electronic structure of active centers for OER. This study establishes a direct link between defect engineering, single-atom catalysis, and LOM, providing a robust strategy for rational catalyst design.