Table 1.

Calculated binding energy (E _B) per O atom adsorbed on h‐BN surface. Here, E _B is calculated by the following formula: E _B = E _BN‐O − E _BN − E _O, where E _BN‐O, E _BN = −439.350 eV, and E _O = −1.606 eV are the energies of monolayer h‐BN adsorbed by one O atom, isolated monolayer h‐BN, and isolated O atom (i.e., a single O atom in the 5 × 5 × 1 supercell), respectively. Negative sign means exothermic

	Center	B—O	N—O	B—O—N
E BN‐O [eV]	−441.272	−442.098	−442.522	−443.057
E BN [eV]	−439.350	−439.350	−439.350	−439.350
E O [eV]	−1.606	−1.606	−1.606	−1.606
E B [eV]	−0.316	−1.142	−1.566	−2.101