To verify the effects of the adsorption of small molecules on the Zn12O12 nano-cage, the

total DOS for the isolated nano-cage and all the molecule/nano-cage complexes are

calculated which are shown in Figs. 1, 6. It can be found from the figures that for N2/, H2/,

O2/, and CO/nano-cage complexes, the DOS near the Fermi level is not affected by the

molecule adsorption in the all related complexes. The DEg (change of the Eg upon the

adsorption process) of each adsorbate/Zn12O12 complex system is summarized in Table 2.

The DEg for the most favorable adsorption of N2, CO, O2, and H2 are about -0.55, -3.33, -

5.63, and -0.35 %, respectively, which are negligible