Fig. 2.

DFT calculations. (A) Optimized geometries of the Ti₃C₂T_x (T_x = −O) monolayer structural forms. (B) Side views of type I—Ti₃C₂T_x (T_x = −O). (C) Top view of adsorption behaviors between type I—Ti₃C₂T_x (T_x = −O) and H₂O₂ molecule at the lowest energy 019 hollow adsorption site. The bonding charge density of the Ti₃C₂T_x (T_x = −O) at the defect-free system (D) and Ti-defected system (E). Red and blue colors indicate electron accumulation and depletion, respectively. The color scale is in the units of 0.001 e bohr⁻³. Atom color code: titanium (teal), carbon (indigo blue), and oxygen (red).