Fig 1

(a) Molecular structures of Tp and Bpy. Top views of (b) optimized COF and (c) constructed M-COF with three loading sites."

Table 1

Formation energy (eV) of M-COF at different loading sites."

Fig 2

Top views of optimized metal-loaded COF. The red numbers represent the length (Å) of the M―N bonds."

Fig 3

Charge density difference of metal-loaded COF. The isosurface value is 0.003 e·Å−3."

Fig 4

Electrostatic potential of COF and metal-loaded COF along c direction. The purple numbers represent work function."

Fig 5

DOS of COF. The dash line represents the Fermi energy."

Fig 6

DOS of (a) Fe-COF, (b) Co-COF, (c) Ni-COF, and (d) Cu-COF. The orange lines and numbers represent the d-band centers of metal atoms."

Fig 7

Oblique view and top view of constructed O2-COF and O2-M-COF adsorption models."

Table 2

Adsorption energy (eV) of O2-COF at different adsorption sites."

Fig 8

Optimized O2-COF and O2-M-COF adsorption models in end-on mode. The red numbers represent adsorption energy. The black number represents the distance between the O atom in O2 and the N atom in COF."

Table 3

Geometric parameters and Bader charge of O2-COF and O2-M-COF adsorption systems in end-on mode."

Fig 9

Charge density difference of O2-COF and O2-M-COF adsorption systems in end-on mode. The isosurface value is 0.002 e·Å−3."

Fig 10

Optimized O2-COF and O2-M-COF adsorption models in side-on mode. The red numbers represent adsorption energy. The black number represents the distance between the O atom in O2 and the N atom in COF."

Table 4

Geometric parameters and Bader charge of O2-COF and O2-M-COF adsorption systems in side-on mode."

Fig 11

Charge density difference of O2-COF and O2-M-COF adsorption systems in side-on mode. The isosurface value is 0.002 e·Å–3."

Fig 12

Relationship between the d-band centers of the metal atoms in M-COF and the adsorption energy of O2-M-COF."

Fig 13

Schematic illustration of increased occupancy of antibonding states caused by the lowered d-band of the metal atoms in M-COF."