摘要： The structural and electronic properties of Li, Mg and Al deposited ZnO nano-cages and their effects on the adsorption of formaldehyde molecule have been investigated using the density functional theory (DFT) computations. To understand the behavior of the adsorbed CH2O molecule on the ZnO nano-cage, results of DFT calculations of the M-deposited nano-cages (M=Li, Mg and Al), as well as complex systems consisting of the adsorbed CH2O molecule on M-deposited ZnO nano-cage were reported. The results presented include adsorption energies, bond lengths, electronic configurations, density of states and molecular orbitals. It was found that, the most energetically stable adsorption configurations of CH2O molecule on the bare ZnO leads to 12% dilation in C=O bond length of CH2O and 14% decrease in HOMO-LUMO gap of ZnO cluster. The most energetically stable adsorption configurations of CH2O molecule on Li, Mg and Al-deposited ZnO lead to 4%, 4% and 11% dilation in C=O bond length of CH2O and -0.66, -45 and , +66% change in HOMO-LUMO gap of ZnO nano cages, respectively. The interaction between CH2O with bare ZnO and M-deposited ZnO nano-cages is attributed to charge transfer mechanism. These results may be meaningful for CH2O degradation and detection.