Citation: YU Zhi-Qing, WANG Xun, TIAN Ang, LIU Yan-Xia, YANG He, XUE Xiang-Xin. Study on Ni-Doped Anatase by First Principle Method[J]. Chinese Journal of Inorganic Chemistry, ;2017, 33(1): 41-48. doi: 10.11862/CJIC.2017.015 shu

Study on Ni-Doped Anatase by First Principle Method

YU Zhi-Qing ^1,3 ,
WANG Xun ³ ,
TIAN Ang ^1,2 ,
LIU Yan-Xia ^4,5 ,
YANG He ^1,2 ,
XUE Xiang-Xin ^1,2,*,,

1.
School of Metallurgy, Northeastern University, Shenyang 110819, China
2.
Key Laboratory of Liaoning province for Recycling Science of Metallurgical Resources, Shenyang 110819, China
3.
School of Science, Shenyang Jianzhu University, Shenyang 110168, China
4.
School of Physics, Liaoning University, Shenyang 110036, China
5.
Titanium Alloys Division, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China

Corresponding author: XUE Xiang-Xin, xuexx@mail.neu.edu.cn
Received Date: 1 April 2016
Revised Date: 22 October 2016

Figures(6)

The geometric structures, formation energies, electronic structures and magnetic properties of Ni-doped anatase, with different concentrations and doping methods, were studied by the first principle method under the framework of the spin density functional theory, combined with the crystal field theory. The results of formation energy calculation show that the oxygen environment, in the process of crystal growth, has an important influence on the structures of Ni-doping. Analysis of the state density and energy level track map showed that the valence states of Ni ion was different in different doping conditions. Impurity energy levels in the bandgap of all kinds of doping system are formed by the hybridization of Ni3d-O2p. When a doping Ni ion substitute lattice Ti, that will make the unit cell volume and the crystal stability decrease, absorption spectrum red shift, the system is paramagnetic. Interstitial Ni doping makes the unit cell volume increase, the absorption spectrum blue shift, and enables the band to move in the direction of low energy. At this time, the carrier occur n type-degeneration, the ability, of some Ti ions, of losing electrons declined, resulting in the making of Ti³⁺ ions, the system has magnetism.
- Ni-doping,
- the first principles method,
- electronic structures,
- formation energy
1. [1]
  Gombac V, Rogatis L D, Gasparotto A, et al. Chem. Phys., 2007,339:111-123 doi: 10.1016/j.chemphys.2007.05.024
2. [2]
  Yuan J, Fujisawa R, Tsujikawa S. Zairyo-to-kankyo, 1994,43: 433-440 doi: 10.3323/jcorr1991.43.433
3. [3]
  Shen G X, Chen Y C, Lin L, et al. Electrochim. Acta, 2005,50:5083-5089 doi: 10.1016/j.electacta.2005.04.048
4. [4]
  Sun M M, Chen Z Y, Yu J Q. Electrochim. Acta, 2013, 109:13-19 doi: 10.1016/j.electacta.2013.07.121
5. [5]
  Zhang X X, Chen Q C, Tang J, et al. Sci. Rep., 2014,4:560-560
6. [6]
  Yu S M, Guan X M, Wong H S P. IEEE Trans. Electron Devices, 2012,59:1183-1188 doi: 10.1109/TED.2012.2184544
7. [7]
  Yang K S, Dai Y, Huang B B. Phys. Rev. B, 2007,76:195201(6pages) doi: 10.1103/PhysRevB.76.195201
8. [8]
  Geng H, Yin S W, Yang X, et al. J. Phys.:Condens. Matter, 2006,18:87-96 doi: 10.1088/0953-8984/18/1/006
9. [9]
  Zhao L, Park S G, Magyari-kope B, et al. Appl. Phys. Lett., 2013,102:083506(1-4) doi: 10.1063/1.4794083
10. [10]
  Choi W Y, Termin A, Hoffmann M R. J. Phys. Chem., 1994, 98:13669-13679 doi: 10.1021/j100102a038
11. [11]
  ZHAO Zong-Yan, LIU Qing-Ju, ZHANG Jin, et al. Acta Phys. Sin., 2007,56(11): 6592-6599
12. [12]
  Yao Z P, Jia F Z, Tian S J, et al. ACS Appl. Mater. Interfaces, 2010,2:2617-2622 doi: 10.1021/am100450h
13. [13]
  Visinescu C M, Sanjines R, lévy F, et al. Appl. Catal, B, 2005,60:155-162 doi: 10.1016/j.apcatb.2005.02.029
14. [14]
  Pol R, Guerrero M, Garcia-Lecina E, et al. Appl. Catal, B, 2016,181:270-278 doi: 10.1016/j.apcatb.2015.08.006
15. [15]
  ZHANG Xiao-Chao, ZHAO Li-Jun, FAN Cai-Mei, et al. Acta Phys. Sin., 2012, 61:077101(1-9)
16. [16]
  Chen J, Lu G H, Cao H H, et al. Appl. Phys. Lett., 2008,93: 172504(1-3) doi: 10.1063/1.3002291
17. [17]
  Cho J H, Hwang T J, Joh Y G, et al. Appl. Phys. Lett., 2006, 88:092505(1-3) doi: 10.1063/1.2179607
18. [18]
  KneiB M, Jenderka M, Brachwitz K, et al. Appl. Phys. Lett., 2014,105:062103(1-5) doi: 10.1063/1.4892811
19. [19]
  Niishiro R, Kato H, Kudo A. Phys. Chem. Chem. Phys., 2005,7:2241-2245 doi: 10.1039/b502147b
20. [20]
  Aryasetiawan F, Karlsson K, Jepsen O, et al. Phys. Rev. B, 2006,74:5106
21. [21]
  RuizPreciado M A, Kassiba A, Morales-Acevedo A, et al. RSC Adv., 2015,5:17396-17404 doi: 10.1039/C4RA16400H
22. [22]
  Yang J, Lv C Q, Guo Y, et al. J. Chem. Phys., 2012,136: 104107(1-14) doi: 10.1063/1.3692292
23. [23]
  Luttrell T, Halpegamage S, Tao J G, et al. Sci. Rep., 2014, 4:447-467
24. [24]
  Yu J G, Zhou P, Li Q. Phys. Chem. Chem. Phys., 2013,15: 12040-12047 doi: 10.1039/c3cp44651d
25. [25]
  Segall M D, Lindan P J D, Probert M J, et al. J. Phys: Condens. Matter., 2002,14:2717-2744 doi: 10.1088/0953-8984/14/11/301
26. [26]
  Fan Z, Wang L, Wu T, et al. J. Am. Chem. Soc., 2010,132: 11856-11857 doi: 10.1021/ja103843d
27. [27]
  Cheng H Z, Selloni A. J. Chem. Phys., 2009,131:9249-9260
28. [28]
  WANG Hong-Ming, ZHENG Rui, LI Gui-Rong, et al. Chinese J. Inorg. Chem., 2015,31(11):2143-2151
29. [29]
  Asahi R, Taga Y, Mannstadt W, et al. Phys. Rev. B, 2000, 61:7459-7465 doi: 10.1103/PhysRevB.61.7459
1. [1]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
2. [2]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
3. [3]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
4. [4]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
5. [5]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
6. [6]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
7. [7]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
8. [8]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
9. [9]
  Chongjing Liu , Yujian Xia , Pengjun Zhang , Shiqiang Wei , Dengfeng Cao , Beibei Sheng , Yongheng Chu , Shuangming Chen , Li Song , Xiaosong Liu . Understanding Solid-Gas and Solid-Liquid Interfaces through Near Ambient Pressure X-Ray Photoelectron Spectroscopy. Acta Physico-Chimica Sinica, 2025, 41(2): 100013-. doi: 10.3866/PKU.WHXB202309036
10. [10]
  Bo YANG , Gongxuan LÜ , Jiantai MA . Nickel phosphide modified phosphorus doped gallium oxide for visible light photocatalytic water splitting to hydrogen. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 736-750. doi: 10.11862/CJIC.20230346
11. [11]
  Yongwei ZHANG , Chuang ZHU , Wenbin WU , Yongyong MA , Heng YANG . Efficient hydrogen evolution reaction activity induced by ZnSe@nitrogen doped porous carbon heterojunction. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 650-660. doi: 10.11862/CJIC.20240386
12. [12]
  Jizhou Liu , Chenbin Ai , Chenrui Hu , Bei Cheng , Jianjun Zhang . 六氯锡酸铵促进钙钛矿太阳能电池界面电子转移及其飞秒瞬态吸收光谱研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2402006-. doi: 10.3866/PKU.WHXB202402006
13. [13]
  Qiangqiang SUN , Pengcheng ZHAO , Ruoyu WU , Baoyue CAO . Multistage microporous bifunctional catalyst constructed by P-doped nickel-based sulfide ultra-thin nanosheets for energy-efficient hydrogen production from water electrolysis. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1151-1161. doi: 10.11862/CJIC.20230454
14. [14]
  Qin Hu , Liuyun Chen , Xinling Xie , Zuzeng Qin , Hongbing Ji , Tongming Su . Ni掺杂构建电子桥及激活MoS₂惰性基面增强光催化分解水产氢. Acta Physico-Chimica Sinica, 2024, 40(11): 2406024-. doi: 10.3866/PKU.WHXB202406024
15. [15]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
16. [16]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
17. [17]
  Xinyu Miao , Hao Yang , Jie He , Jing Wang , Zhiliang Jin . 调整Keggin型多金属氧酸盐电子结构构建S型异质结用于光催化析氢. Acta Physico-Chimica Sinica, 2025, 41(6): 100051-. doi: 10.1016/j.actphy.2025.100051
18. [18]
  Ming ZHENG , Yixiao ZHANG , Jian YANG , Pengfei GUAN , Xiudong LI . Energy storage and photoluminescence properties of Sm³⁺-doped Ba_0.85Ca_0.15Ti_0.90Zr_0.10O₃ lead-free multifunctional ferroelectric ceramics. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 686-692. doi: 10.11862/CJIC.20230388
19. [19]
  Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
20. [20]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(2291)
HTML views(475)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142