Abstract:Using the pseudopotential plane-wave method of the density-functional theory (DEF), the interface energy, electron structure and contour of the charge density of the Pt(100)/ZrO2(100) interface model with the bridge O and bridge Zr in ZrO2(100) were investigated. Results show that the Pt(100)/ZrO2(100)-bridge O interface energy with bridge O is 1.978 J/m2, and the Pt(100)/ZrO2(100)-bridge Zr interface energy with bridge Zr is 10.035 J/m2, indicating that the energy of bridge O is lower than the energy of bridge Zr, i.e. the ZrO2(100) with bridge Zr is easy to combine with the Pt(100). By the electron structure and contour of the charge density, there is mainly electron transfer between Zr and O with the Pt(100)/ZrO2(100)-bridge O; however, there is electron transfer between Zr and O and between Pt and Zr with the Pt(100)/ZrO2(100)-bridge Zr; between Pt and Zr there is the 4d electron orbit of Zr and the 5d and part of 6s and 5p electron orbit of Pt and they are combined. The results demonstrate that the strength of the platinum based-materials can be increased by Zr bridge interface bonding.