| 高Si掺杂RuO2材料的晶体结构、电子结构和导电性 |
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| 引用本文： | 李国荣,邹翔达,王启凡,王欣,唐中帜,周扬杰,唐电. 高Si掺杂RuO2材料的晶体结构、电子结构和导电性[J]. 化工学报, 2018, 69(8): 3717-3723. DOI: 10.11949/j.issn.0438-1157.20180070 |
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| 作者姓名： | 李国荣 邹翔达 王启凡 王欣 唐中帜 周扬杰 唐电 |
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| 作者单位： | 1.福州大学材料科学与工程学院, 福建 福州 350108;2.福州大学材料研究所, 福建 福州 350216;3.福建省冶金研究所, 福建 福州 350111 |
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| 基金项目： | 国家自然科学基金项目（11374053）；福建省教育厅高校专项项目（JK2017005）。 |
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| 摘 要： | 通过密度泛函理论（density functional theory，DFT）的第一性原理，研究了高Si掺杂的（Ru1-xSix）O2（x=0、0.125、0.25、0.375、0.5）固溶体材料的晶体结构特征；对采用热分解制备的Si掺杂RuO2的相分析，证实了通过合适的热分解工艺，可以实现高浓度Si的代位掺杂；能带结构研究显示，高Si掺杂RuO2材料始终保持金属特性；态密度分析表明，Si可以提供少许Si-3p电子，但导电主体仍来自Ru-4d与O-2p电子；高Si掺杂（Ru1-xSix）O2的电导率随Si掺杂量的变化符合一阶指数衰减趋势。
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| 关 键 词： | 二氧化硅 二氧化钌 催化剂 计算机模拟 晶体结构 电子结构 导电性 |
| 收稿时间： | 2018-01-28 |
| 修稿时间： | 2018-04-25 |
Crystal structures,electronic structures and conductivity of Si highly doped RuO2 |
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| LI Guorong,ZOU Xiangda,WANG Qifan,WANG Xin,TANG Zhongzhi,ZHOU Yangjie,TANG Dian. Crystal structures,electronic structures and conductivity of Si highly doped RuO2[J]. Journal of Chemical Industry and Engineering(China), 2018, 69(8): 3717-3723. DOI: 10.11949/j.issn.0438-1157.20180070 |
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| Authors: | LI Guorong ZOU Xiangda WANG Qifan WANG Xin TANG Zhongzhi ZHOU Yangjie TANG Dian |
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| Affiliation: | 1.College of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, Fujian, China;2.Institute of Materials Research, Fuzhou University, Fuzhou 350216, Fujian, China;3.Fujian Institute of Metallurgical Engineering, Fuzhou 350111, Fujian, China |
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| Abstract: | The first-principle method based on the density functional theory(DFT) was performed to investigate the crystal structural characteristics of highly Si-doped (Ru1-xSix)O2 (x=0,0.125,0.25,0.375 and 0.5). The phase analysis of Si-doped RuO2 evidently proves that the high concentrated Si solid solutions are achieved by thermal decomposition with proper annealing process. The band structures show that the highly Si-doped RuO2 always maintains metallic nature. The density of states suggests that the electrical conductive-hosts originate from Ru-4d and O-2p electrons, along with small amount Si-3p electrons. The descending of electrical conductivity of Si-doped (Ru1-xSix)O2 abides by the single exponential attenuation trend with increasing Si doping. |
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| Keywords: | silica RuO2 catalyst computer simulation crystal structure electronic structure conductivity |
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