It was concluded that s orbital of NH3 (N) and s, p orbitals of Zn atom overlapped at -0.619 Ha. The p orbital of NH3 (N) has interaction with d orbital of Zn atom suggesting the hybridization between them. Based on NH3 removal experimental and XPS spectra results, NH3-ZnFe2O4 ...
The valence bands near Fermi level are mainly contributed by O 2p states, next by Zn 3d states, leading to a significant hybridization of O 2p and Zn 3d levels, while the lowest unoccupied state is mainly dom- inated by Zn nanotubes68. 4 s sates. The features of the DOSs of the ...