留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

氮掺杂对锐钛矿相TiO2的电子结构及光学性质的影响研究

尹翔鹭 滕艾均 曾泽华 张东彬 代宇 毋伟

尹翔鹭, 滕艾均, 曾泽华, 张东彬, 代宇, 毋伟. 氮掺杂对锐钛矿相TiO2的电子结构及光学性质的影响研究[J]. 钢铁钒钛, 2022, 43(2): 1-6. doi: 10.7513/j.issn.1004-7638.2022.02.001
引用本文: 尹翔鹭, 滕艾均, 曾泽华, 张东彬, 代宇, 毋伟. 氮掺杂对锐钛矿相TiO2的电子结构及光学性质的影响研究[J]. 钢铁钒钛, 2022, 43(2): 1-6. doi: 10.7513/j.issn.1004-7638.2022.02.001
Yin Xianglu, Teng Aijun, Zeng Zehua, Zhang Dongbin, Dai Yu, Wu Wei. Study of electronic structures and optical properties of N-doped anatase TiO2[J]. IRON STEEL VANADIUM TITANIUM, 2022, 43(2): 1-6. doi: 10.7513/j.issn.1004-7638.2022.02.001
Citation: Yin Xianglu, Teng Aijun, Zeng Zehua, Zhang Dongbin, Dai Yu, Wu Wei. Study of electronic structures and optical properties of N-doped anatase TiO2[J]. IRON STEEL VANADIUM TITANIUM, 2022, 43(2): 1-6. doi: 10.7513/j.issn.1004-7638.2022.02.001

氮掺杂对锐钛矿相TiO2的电子结构及光学性质的影响研究

doi: 10.7513/j.issn.1004-7638.2022.02.001
详细信息
    作者简介:

    尹翔鹭(1990—),男,山东潍坊人,研究生,工程师,主要研发方向:纳米功能材料,E-mail:Xiangluyin@163.com

  • 中图分类号: TF823,TQ426

Study of electronic structures and optical properties of N-doped anatase TiO2

  • 摘要: 通过氮原子取代不同位置的Ti或者O原子,构建了三种不同掺杂结构的氮掺杂TiO2:O-Ti-N、Ti-O-N和N-Ti-N。基于密度泛函理论,第一性原理计算研究了三种氮掺杂结构对于TiO2的晶体结构、能带结构、态密度和光学性质的影响。研究结果表明:三种掺杂结构都可以稳定地存在于TiO2中,符合文献报道。氮原子的掺杂显著降低了TiO2的禁带宽度。由于N 2p和O 2p之间的杂化作用,在禁带区域形成杂质能级,降低了激发电子向导带跃迁所需的能量。Ti-O-N掺杂结构的TiO2吸收光谱发生了明显的红移现象,说明该结构更有利于提高TiO2在可见光范围的光催化活性。
  • 图  1  晶体结构示意

    (a)纯TiO2;(b)O-Ti-N;(c)Ti-O-N;(d)N-Ti-N

    Figure  1.  Schematic diagram of crystal structure

    图  2  纯TiO2和氮掺杂TiO2的能带结构

    Figure  2.  The energy band structure of pure TiO2 and N-doped TiO2

    (a) TiO2;(b) O-Ti-N;(c) Ti-O-N;(d) N-Ti-N

    图  3  纯TiO2和氮掺杂TiO2的态密度

    Figure  3.  The density of state of pure TiO2 and N-doped TiO2

    (a)TiO2;(b)O-Ti-N;(c)Ti-O-N;(d)N-Ti-N

    图  4  纯TiO2和氮掺杂TiO2的介电函数实部

    Figure  4.  The real part of dielectric function of pure TiO2 and N-doped TiO2

    图  5  纯TiO2和氮掺杂TiO2的介电函数虚部

    Figure  5.  The imaginary part of dielectric function of pure TiO2 and N-doped TiO2

    图  6  纯TiO2和氮掺杂TiO2的吸收光谱

    Figure  6.  The absorption spectrum of pure TiO2 and N-doped TiO2

    表  1  TiO2和氮元素掺杂TiO2优化后的晶胞参数和总能量

    Table  1.   Optimized unit cell parameters and total energy of pure TiO2 and N-doped TiO2

    类型a/nmb/nmc/nmV/nm3E0/eV
    TiO20.7787100.7787100.9788000.593533794−365.54086917
    O-Ti-N0.7810970.7785490.9787080.595174387−363.54055310
    Ti-O-N0.7774510.7774510.9712510.587052397−353.11233872
    N-Ti-N0.7823020.7782090.9816180.597601365−361.82706653
    下载: 导出CSV
  • [1] Peiris S, Silva H B D, Ranasinghe K N, et al. Recent development and future prospects of TiO2 photocatalysis[J]. Journal of the Chinese Chemical Society, 2021,68(5):738−769. doi: 10.1002/jccs.202000465
    [2] Zahra Shayegan, Chang-Seo Lee, Fariborz Haghighat. TiO2 photocatalyst for removal of volatile organic compounds in gas phase-A review[J]. Chemical Engineering Journal, 2017,334:2408−2439.
    [3] Yu Longying, Tan Bing. Influence of particle size and crystal form of titanium dioxide on coloring ability of ABS materials[J]. Chemical Propellants & Polymeric Materials, 2020,18(1):56−60. (余龙颖, 谭兵. 钛白粉粒径及晶型对ABS材料着色能力的影响[J]. 化学推进剂与高分子材料, 2020,18(1):56−60.
    [4] Li Meng, Fan Zhanpeng, Yang Wenfeng, et al. Preparation and properties of nano TiO2 modified coating for the aerial composite structure[J]. Journal of Functional Materials, 2013,44(8):1200−1203. (李梦, 樊占鹏, 杨文锋, 等 . 航空复合材料结构用纳米二氧化钛改性涂料的制备及性能[J]. 功能材料, 2013,44(8):1200−1203. doi: 10.3969/j.issn.1001-9731.2013.08.032
    [5] Wu Hao, Meng Fanming. Research progress of modified nano-TiO2 composite materials in the field of photocatalysis[J]. Material Sciences, 2021,11(9):1003−1018. (吴昊, 孟凡明. 改性纳米TiO2复合材料在光催化领域研究进展[J]. 材料科学, 2021,11(9):1003−1018. doi: 10.12677/MS.2021.119116
    [6] Asahi R, Morikawa T, Ohwaki T, et al. Visible-light photocatalysis in nitrogen-doped titanium oxides[J]. Science, 2001,293:269−271. doi: 10.1126/science.1061051
    [7] Nicholas T Nolan, Damian W Synnott, Michael Seery, et al. Effect of N-doping on the photocatalytic activity of sol-gel TiO2[J]. Journal of Hazardous Materials, 2011,211:88−94.
    [8] Huang Liwen, Fu Wuyou, Fu Xinglin, et al. Facile and large-scale preparation of N-doped TiO2 photocatalyst with high visible light photocatalytic activity[J]. Materials Letters, 2017,209(15):585−588.
    [9] Li Juan, Li Bowen, Li Qiuye, et al. The effect of N-doped form on visible light photoactivity of Z-scheme g-C3N4/TiO2 photocatalyst[J]. Applied Surface Science, 2019,466(1):268−273.
    [10] Mattawan Japa, Doldet Tantraciwat, Witchaya Phasayavan, et al. Simple preparation of nitrogen-doped TiO2 and its performance in selective oxidation of benzyl alcohol and benzylamine under visible light[J]. Colloids and Surfaces A Physicochemical and Engineering Aspects, 2020,610(5):125743.
    [11] Reyhan Ata, Olga Sacco, Vincenzo Vaiano, et al. Visible light active N-doped TiO2 immobilized on polystyrene as efficient system for wastewater treatment[J]. Journal of Photochemistry & Photobiology A Chemistry, 2017,348(1):255−262.
    [12] Vaiano V, Sacco O, Sannino D, et al. Nanostructured N-doped TiO2 coated on glass spheres for the photocatalytic removal of organic dyes under UV or visible light irradiation[J]. Applied Catalysis B Environmental 2015, 170: 153-161.
    [13] Liu Zheng, Wang Hao, Han Jiaxing, et al. First-principles calculations of the electronic structures and adsorption spectra of Ni, V, Zr, N, P, S-doped and co-doped anatase TiO2[J]. Journal of Atomic and Molecular Physics, 2018,35:513−525. (刘峥, 王浩, 韩佳星, 等. 第一性原理研究Ni, V, Zr, N, P, S单掺杂及其共掺杂锐钛矿物相TiO2的电子结构和吸收光谱[J]. 原子与分子物理学报, 2018,35:513−525. doi: 10.3969/j.issn.1000-0364.2018.03.025
    [14] Zheng Shukai, Wu Guohao, Liu Lei, et al. First principle calculation of W-N Co-doped anatase TiO2[J]. China Powder Science and Technology, 2013,19(4):29−32. (郑树凯, 吴国浩, 刘磊, 等. W-N共掺杂锐钛矿相TiO2的第一性原理计算[J]. 中国粉体技术, 2013,19(4):29−32.
    [15] Mitoraj Dariusz, Horst Kisch. The nature of nitrogen-modified titanium dioxide photocatalysts active in visible light[J]. Angewandte Chemie International Edition, 2010,47(51):9975−9978.
    [16] Vinodkumar Etacheri, Michael K Seery, Steven J Hinder, et al. Highly visible light active TiO2-xNx heterojunction photocatalysts[J]. Chemistry of Materials, 2010,22(13):3843−3853. doi: 10.1021/cm903260f
    [17] Zhang Kui, Wang Xiangdong, Guo Xiaolin, et al. Preparation of highly visible light active Fe-N co-doped mesoporous TiO2 photocatalyst by fast sol-gel method[J]. Journal of Nanoparticle Research, 2014,16:2246. doi: 10.1007/s11051-014-2246-0
    [18] Fu Chuan, Li Tingzhen, Qi Junsheng, et al. Theoretical study on the electronic and optical properties of Ce3+-doped TiO2 photocatalysts[J]. Chemical Physics Letters, 2010,494(1):117−122.
    [19] Burdett J K, Hughbanks T, Miller G J, et al. Structural-electronic relationships in inorganic solids: powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K[J]. Journal of the American Chemical Society, 1987,18(37):8737.
    [20] Kowalczyk S P, McFeely F R, Ley L, et al. The electronic structure of SrTiO3 and some simple related oxides (MgO, Al2O3, SrO, TiO2)[J]. Solid State Communications, 1977,23:161−169. doi: 10.1016/0038-1098(77)90101-6
    [21] Li Wenling, Hou Qingyu, Xu Zhenchao, et al. Study of point defect on the stability and magneto-optical properties of ZnO: Cu by first-principles[J]. Molecular Physics, 2019,117(14):1858−1870. doi: 10.1080/00268976.2018.1556406
  • 加载中
图(6) / 表(1)
计量
  • 文章访问数:  32
  • HTML全文浏览量:  5
  • PDF下载量:  12
  • 被引次数: 0
出版历程
  • 收稿日期:  2021-12-01
  • 网络出版日期:  2022-05-11
  • 刊出日期:  2022-04-28

目录

    /

    返回文章
    返回