Two-Dimensional Metal–Organic Framework (TM 3 X 12 C 24 ) as Promising Cathodes for Li–O 2 Batteries
Two-dimensional (2D) metal-organic frameworks (MOFs) have emerged as promising electrocatalysts for Li-O<sub>2</sub> batteries due to their tunable structures, high specific surface areas, and well-defined active sites. Herein, first-principles calculations combined with the computational hydrogen electrode model are systematically employed to investigate the structural stability, electronic properties, adsorption behaviors of Li<sub><i>x</i></sub>O<sub><i>y</i></sub> intermediates, and electroc