A First-Principles Study of Gas Molecule Adsorption on Carbon-, Nitrogen-, and Oxygen-Doped Two-Dimensional Borophene

Figure 4

Atomic structures of the most stable configurations for small gas molecule adsorption on C-, N-, and O-doped borophene: (a1–a6) CO molecule adsorbed on C-, N-, and O-doped borophene, respectively; (b1–b6) CO₂ molecule adsorbed on C-, N-, and O-doped borophene, respectively; (c1–c6) NO molecule adsorbed on C-, N-, and O-doped borophene, respectively; (d1–d6) NO₂ molecule adsorbed on C-, N-, and O-doped borophene, respectively.