高Si掺杂RuO2材料的晶体结构、电子结构和导电性

doi:10.11949/j.issn.0438-1157.20180070

化工学报 ›› 2018, Vol. 69 ›› Issue (8): 3717-3723.DOI: 10.11949/j.issn.0438-1157.20180070

• 材料化学工程与纳米技术 • 上一篇下一篇

高Si掺杂RuO₂材料的晶体结构、电子结构和导电性

李国荣¹, 邹翔达², 王启凡¹, 王欣¹, 唐中帜², 周扬杰^2,3, 唐电^1,2

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

收稿日期:2018-01-28 修回日期:2018-04-25 出版日期:2018-08-05 发布日期:2018-08-05
通讯作者: 王欣
基金资助:
国家自然科学基金项目（11374053）；福建省教育厅高校专项项目（JK2017005）。

Crystal structures, electronic structures and conductivity of Si highly doped RuO₂

LI Guorong¹, ZOU Xiangda², WANG Qifan¹, WANG Xin¹, TANG Zhongzhi², ZHOU Yangjie^2,3, TANG Dian^1,2

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

Received:2018-01-28 Revised:2018-04-25 Online:2018-08-05 Published:2018-08-05
Supported by:
supported by the National Natural Science Foundation of China (11374053) and the Fujian Provincial Education Department (JK2017005).

摘要/Abstract

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（Ru_1-xSi_x）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（Ru_1-xSi_x）O₂的电导率随Si掺杂量的变化符合一阶指数衰减趋势。

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

Abstract:

The first-principle method based on the density functional theory(DFT) was performed to investigate the crystal structural characteristics of highly Si-doped (Ru_1-xSi_x)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 (Ru_1-xSi_x)O₂ abides by the single exponential attenuation trend with increasing Si doping.

Key words: silica, RuO₂, catalyst, computer simulation, crystal structure, electronic structure, conductivity

中图分类号:

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.

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]. CIESC Journal, 2018, 69(8): 3717-3723.

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高Si掺杂RuO₂材料的晶体结构、电子结构和导电性

Crystal structures, electronic structures and conductivity of Si highly doped RuO₂

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