Table 1: The energy of optimized metal@COF-105 and interaction energy between the doped metal and the COF-105 cluster model.

Metal@COF-105α1β2
E (a.u.)ΔE (kcal/mol)E (a.u.)ΔE (kcal/mol)

Li@COF-105−2439.86−60.13−2407.26−8.05
Na@COF-105−2594.63−42.51−2516.35−7.86
K@COF-105−3032.26−31.15−3002.14−6.59
Sc@COF-105−3192.99−141.38−3176.89−11.26

α1: at the top of the phenyl within TBPS; β2: at the top of the phenyl within HHTP.