Density functional theory and a pseudopotential plane-wave approach are employed
to study the effect of Cu on the adsorption of O on a ZnO(0001) surface. The
results show that the Cu adlayer enhances the adsorption of O on ZnO(0001). The
energetically favored configuration for Cu and O co-adsorption on ZnO(0001) is
that the Cu adatoms are located at the face-centered cubic (fcc) hollow sites,
while O adatoms are at the top site of the Zn-terminated ZnO(0001) surface.
The possible interchange between Cu adatoms and substrate Zn atoms in the
ZnO(0001)-(2 × 2) ideal surface is also examined. The result suggests that the diffusion of Cu into the ZnO
substrate is not favorable under equilibrium conditions.
Organic-inorganic hybrid materials hold a great promise in commercial energy storage and conversion, such as high-performance sodium-ion batteries (SIBs).This work aims to develop an advanced hybrid material of ultrafine antimony...
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