| Electronic Structure and Catalysis on （001） Polar Surface of Cubic Zirconia |
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| 摘 要： |
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| 关 键 词： | 立方氧化锆 表面极性 电子结构 催化 广义遗传算法 轨道状态 离子浓度 立方晶格 |
Electronic Structure and Catalysis on (001) Polar Surface of Cubic Zirconia |
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| Authors: | SHEN Pei-jun DING Wei-zhong ZHOU Yu-ding HUANG Shao-qing |
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| Institution: | Department of Materials Science and Engineering, Shanghai University, Shanghai 200072, P. R. China |
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| Abstract: | The electronic structure of (001) polar surface of cubic zirconia was studied by GGA(WC) approximation. We found the cubic lattice near (001) surface showed an intensive tendency to transfer to tetragonal lattice. The metallic state appeared on both the terminations. For O-termination, some O2p states were vacated and hole carriers concentrated on surface oxygen-ions. For Zr-ermination, some Zr4d states became partial occupied for the loss of O2p states. We observed the hole states were mainly localized at the corresponding ions on surface for both the terminations, while the charge states on Zr-termination were dispersed on surface. |
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