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Activated complex barrier energy in adsorption processes of the studied systems.
| Systems | Transition | Energy barrier (eV) |
|---|---|---|
| H@C24 (Ha) | (on C7, andC5)—top view | 4.57 |
| H@Nidop*CaC24 (Hb) | (on Ni25)—side view | 1.93 |
| H@CaC24 (Hc) | (on C1, and C13)—side view | 2.42 |
| H@Agdec*NiCaC24 (Hd) | (on Ag, and Ni)—side view | 0.82 |
