| Pt掺杂锐钛矿相TiO2光催化剂的微观机理研究 |
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| 引用本文： | 龚昌杰,高攀,柳清菊. Pt掺杂锐钛矿相TiO2光催化剂的微观机理研究[J]. 功能材料, 2011, 42(6): 1123-1126 |
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| 作者姓名： | 龚昌杰 高攀 柳清菊 |
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| 作者单位： | 云南大学云南省高校纳米材料与技术重点实验室,云南,昆明,650091 |
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| 基金项目： | 国家自然科学基金资助项目(50862009,51062017) |
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| 摘 要： | 采用第一性原理平面波超软赝势方法研究了Pt掺杂锐钛矿相TiO2的晶体结构、电子结构和光学性质,结果表明,Pt掺杂后锐钛矿相TiO2晶格产生崎变,晶胞体积增大晶胞内部八面体偶极矩增加;Pt5d轨道与02p轨道、Ti3d轨道杂化,分别在价带顶和导带底产生杂质能级,禁带宽度变小,光吸收带边红移至可见光区.理论计算结果与文献报...
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| 关 键 词： | 锐钛矿相TiO2 Pt掺杂 微观结构 光谱吸收 第一性原理 |
Study on the micro-mechanism of Pt-doped anatase TiO_2 |
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| GONG Chang-jie,GAO Pan,LIU Qing-ju. Study on the micro-mechanism of Pt-doped anatase TiO_2[J]. Journal of Functional Materials, 2011, 42(6): 1123-1126 |
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| Authors: | GONG Chang-jie GAO Pan LIU Qing-ju |
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| Affiliation: | GONG Chang-jie,GAO Pan,LIU Qing-ju(Yunnan Key Laboratory of Nanomaterials & Technology,Yunnan University,Kunming 650091,China) |
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| Abstract: | The crystal structures,electronic structures and optical properties of platinum-doped anatase TiO2 were calculated by first principles with plane-wave ultrasoft pseudopotential approach.The calculated results show that the lattice is distorted,the crystal cell volume and the octahedral dipole moments are increased;the impurity level both at the valence band top and the conduction band bottom are formed by Pt 5d orbit level with O 2p and Ti 3d orbit level hybridization which resulted in the energy gap narrow... |
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| Keywords: | anatase TiO2 Pt doping micro-structure light spectrum absorption first principles |
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