Advanced Search

Citation: Wuchen Ding, Weixue Li. A first principles study of the energetics and core level shifts of anion-doped TiO2 photocatalysts[J]. Chinese Journal of Catalysis, ;2015, 36(2): 181-187. doi: 10.1016/S1872-2067(14)60165-0 shu

A first principles study of the energetics and core level shifts of anion-doped TiO2 photocatalysts

  • 1.

    State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 110623, Liaoning, China

  • Corresponding author: Weixue Li, 
  • Received Date: 16 May 2014
    Available Online: 9 June 2014

    Fund Project: 国家自然科学基金(21173210, 21225315, 21321002) (21173210, 21225315, 21321002) 国家重点基础研究发展计划(973计划, 2013CB834603) (973计划, 2013CB834603) 中国科学院战略性先导科技专项(XDA09030000). (XDA09030000)

  • We present a comprehensive and improved density functional theory (DFT) calculation of anion-doped (anion = B, C, N, F, P, S) anatase and rutile TiO2. The first part is a first principles calculation of the core level shifts (CLS) for various anion dopants in both anatase and rutile TiO2. The CLS results revealed that interstitial N had a higher N 1s binding energy than substitutional N, which agreed well with experimental results. The calculation also showed that for B-, C-, S-, and P-doped TiO2, the interstitial dopant had an energy that is higher than that of a substitutional dopant, which is similar to N-doped TiO2. However, for F-doped TiO2, the energy of the substitutional dopant is higher, and this is irrespective of the TiO2 crystallography. We also calculated the enthalpy of doping and found that the substitutional dopant had a higher enthalpy than the interstitial dopant. The results revealed that substitutional doping required severe experimental conditions, whereas interstitial doping only requires modest wet chemistry conditions.
  • 加载中
    1. [1]

      [1] Fujishima A, Honda K. Nature, 1972, 238: 37

    2. [2]

      [2] Fujishima A, Rao T N, Tryk D A. J Photochem Photobiol C, 2000, 1: 1

    3. [3]

      [3] Asahi R, Morikawa T, Ohwaki T, Aoki K, Taga Y. Science, 2001, 293: 269

    4. [4]

      [4] Khan S U M, Al-Shahry M, Ingler W B Jr. Science, 2002, 297: 2243

    5. [5]

      [5] Chen X B, Mao S S. Chem Rev, 2007, 107: 2891

    6. [6]

      [6] Lindgren T, Mwabora J M, Avendano E, Jonsson J, Hoel A, Granqvist C G, Lindquist S E. J Phys Chem B, 2003, 107: 5709

    7. [7]

      [7] Mwabora J M, Lindgren T, Avendano E, Jaramillo T F, Lu J, Lindquist S E, Granqvist C G. J Phys Chem B, 2004, 108: 20193

    8. [8]

      [8] Nakano Y, Morikawa T, Ohwaki T, Taga Y. Appl Phys Lett, 2005, 86: 132104

    9. [9]

      [9] Diwald O, Thompson T L, Goralski E G, Walck S D, Yates J T Jr. J Phys Chem B, 2004, 108: 52

    10. [10]

      [10] Batzill M, Morales E H, Diebold U. Phys Rev Lett, 2006, 96: 026103

    11. [11]

      [11] Ghicov A, Macak J M, Tsuchiya H, Kunze J, Haeublein V, Frey L, Schmuki P. Nano Lett, 2006, 6: 1080

    12. [12]

      [12] Irie H, Watanabe Y, Hashimoto K. J Phys Chem B, 2003, 107: 5483

    13. [13]

      [13] Yu J G, Yu J C, Leung M K P, Ho W, Cheng B, Zhao X J, Zhao J C. J Catal, 2003, 217: 69

    14. [14]

      [14] Burda C, Lou Y B, Chen X B, Samia A C S, Stout J, Gole J L. Nano Lett, 2003, 3: 1049

    15. [15]

      [15] Sakthivel S, Janczarek M, Kisch H. J Phys Chem B, 2004, 108: 19384

    16. [16]

      [16] Gole J L, Stout J D, Burda C, Lou Y B, Chen X B. J Phys Chem B, 2004, 108: 1230

    17. [17]

      [17] Wang Z P, Cai W M, Hong X T, Zhao X L, Xu F, Cai C G. Appl Catal B, 2005, 57: 223

    18. [18]

      [18] Li H X, Li J X, Huo Y N. J Phys Chem B, 2006, 110: 1559

    19. [19]

      [19] Livraghi S, Paganini M C, Giamello E, Selloni A, Di Valentin C, Pacchioni G. J Am Chem Soc, 2006, 128: 15666

    20. [20]

      [20] Kisch H, Sakthivel S, Janczarek M, Mitoraj D. J Phys Chem C, 2007, 111: 11445

    21. [21]

      [21] Cong Y, Zhang J L, Chen F, Anpo M. J Phys Chem C, 2007, 111: 6976

    22. [22]

      [22] Wang J W, Zhu W, Zhang Y Q, Liu S X. J Phys Chem C, 2007, 111: 1010

    23. [23]

      [23] Fang J, Wang F, Qian K, Bao H Z, Jiang Z Q, Huang W X. J Phys Chem C, 2008, 112: 18150

    24. [24]

      [24] Huo Y N, Bian Z F, Zhang X Y, Jin Y, Zhu J, Li H X. J Phys Chem C, 2008, 112: 6546

    25. [25]

      [25] Joung S K, Amemiya T, Murabayashi M, Itoh K. Appl Catal A, 2006, 312: 20

    26. [26]

      [26] Liu G, Li F, Chen Z G, Lu G Q, Cheng H M. J Solid State Chem, 2006, 179: 331

    27. [27]

      [27] He F, Ma X F, Li T, Li G X. Chin J Catal (何菲, 马秀芳, 李涛, 李光兴. 催化学报), 2013, 34: 2263

    28. [28]

      [28] Mohamed R M, Aazam E. Chin J Catal (催化学报), 2013, 34: 1267

    29. [29]

      [29] Zhou W Q, Yu C L, Fan Q Z, Wei L F, Chen J C, Yu J C. Chin J Catal (周晚琴, 余长林, 樊启哲, 魏龙福, 陈建钗, Yu J C. 催化学报), 2013, 34: 1250

    30. [30]

      [30] Liu E Q, Guo X L, Qin L, Shen G D, Wang X D. Chin J Catal (刘二强, 郭晓玲, 秦雷, 申国栋, 王向东. 催化学报), 2012, 33: 1665

    31. [31]

      [31] Serpone N. J Phys Chem B, 2006, 110: 24287

    32. [32]

      [32] Chen X B, Burda C. J Phys Chem B, 2004, 108: 15446

    33. [33]

      [33] Rodriguez J A, Jirsak T, Liu G, Hrbek J, Dvorak J, Maiti A. J Am Chem Soc, 2001, 123: 9597

    34. [34]

      [34] Lu N, Quan X, Li J Y, Chen S, Yu H T, Chen G H. J Phys Chem C, 2007, 111: 11836

    35. [35]

      [35] Zaleska A, Sobczak J W, Grabowska E, Hupka J. Appl Catal B, 2008, 78: 92

    36. [36]

      [36] Finazzi E, Di Valentin C, Pacchioni G. J Phys Chem C, 2009, 113: 220

    37. [37]

      [37] Bettinelli M, Dallacasa V, Falcomer D, Fornasiero P, Gombac V, Montini T, Romano L, Speghini A. J Hazard Mater, 2007, 146: 529

    38. [38]

      [38] Chen D M, Yang D, Wang Q, Jiang Z Y. Ind Eng Chem Res, 2006, 45: 4110

    39. [39]

      [39] Zhao W, Ma W H, Chen C C, Zhao J C, Shuai Z G. J Am Chem Soc, 2004, 126: 4782

    40. [40]

      [40] Moon S C, Mametsuka H, Tabata S, Suzuki E. Catal Today, 2000, 58: 125

    41. [41]

      [41] Czoska A M, Livraghi S, Paganini M C, Giamello E, Di Valentin C, Pacchioni G. Phys Chem Phys Chem, 2011, 13: 136

    42. [42]

      [42] Di Valentin C, Pacchioni G, Onishi H, Kudo A. Chem Phys Lett, 2009, 469: 166

    43. [43]

      [43] Di Valentin C, Finazzi E, Pacchioni G, Selloni A, Livraghi S, Czoska A M, Paganini M C, Giamello E. Chem Mater, 2008, 20: 3706

    44. [44]

      [44] Di Valentin C, Finazzi E, Pacchioni G, Selloni A, Livraghi S, Paganini M C, Giamello E. Chem Phys, 2007, 339: 44

    45. [45]

      [45] Di Valentin C, Pacchioni G, Selloni A, Livraghi S, Giamello E. J Phys Chem B, 2005, 109: 11414

    46. [46]

      [46] Di Valentin C, Pacchioni G, Selloni A. Chem Mater, 2005, 17: 6656

    47. [47]

      [47] Heyd J, Scuseria G E, Ernzerhof M. J Chem Phys, 2006, 124: 219906

    48. [48]

      [48] Heyd J, Scuseria G E. J Chem Phys, 2004, 121: 1187

    49. [49]

      [49] Heyd J, Scuseria G E, Ernzerhof M. J Chem Phys, 2003, 118: 8207

    50. [50]

      [50] Kresse G, Hafner J. Phys Rev B, 1993, 48: 13115

    51. [51]

      [51] Kresse G, Hafner J. Phys Rev B, 1994, 49: 14251

    52. [52]

      [52] Kresse G, Furthmuller J. Phys Rev B, 1996, 54: 11169

    53. [53]

      [53] Kresse G, Furthmuller J. Comput Mater Sci, 1996, 6: 15

    54. [54]

      [54] Krukau A V, Vydrov O A, Izmaylov A F, Scuseria G E. J Chem Phys, 2006, 125: 224106

    55. [55]

      [55] Slater J C. J Chem Phys, 1964, 41: 3199

    56. [56]

      [56] Allred A L. J Inorg Nucl Chem, 1961, 17: 215

    57. [57]

      [57] Saha N C, Tompkins H G. J Appl Phys, 1992, 72: 3072

  • 加载中
    1. [1]

      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): 2309036-0. doi: 10.3866/PKU.WHXB202309036

    2. [2]

      Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO2 capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213

    3. [3]

      Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO2 by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385

    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]

      Tongqi Ye ,  Yanqing Wang ,  Qi Wang ,  Huaiping Cong ,  Xianghua Kong ,  Yuewen Ye . Reform of Classical Thermodynamics Curriculum from the Perspective of Computational Chemistry. University Chemistry, 2025, 40(7): 387-392. doi: 10.12461/PKU.DXHX202409128

    6. [6]

      Xiaochen Zhang , Fei Yu , Jie Ma . Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-0. doi: 10.3866/PKU.WHXB202311026

    7. [7]

      Shengjuan Huo ,  Xiaoyan Zhang ,  Xiangheng Li ,  Xiangning Li ,  Tianfang Chen ,  Yuting Shen . Unveiling the Marvels of Titanium: Popularizing Multifunctional Colored Titanium Product Films. University Chemistry, 2024, 39(5): 184-192. doi: 10.3866/PKU.DXHX202310127

    8. [8]

      Ruiqing LIU , Wenxiu LIU , Kun XIE , Yiran LIU , Hui CHENG , Xiaoyu WANG , Chenxu TIAN , Xiujing LIN , Xiaomiao FENG . Three-dimensional porous titanium nitride as a highly efficient sulfur host. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 867-876. doi: 10.11862/CJIC.20230441

    9. [9]

      Kaifu Zhang ,  Shan Gao ,  Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045

    10. [10]

      Bing LIU , Huang ZHANG , Hongliang HAN , Changwen HU , Yinglei ZHANG . Visible light degradation of methylene blue from water by triangle Au@TiO2 mesoporous catalyst. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 941-952. doi: 10.11862/CJIC.20230398

    11. [11]

      Xiaoning TANG , Shu XIA , Jie LEI , Xingfu YANG , Qiuyang LUO , Junnan LIU , An XUE . Fluorine-doped MnO2 with oxygen vacancy for stabilizing Zn-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1671-1678. doi: 10.11862/CJIC.20240149

    12. [12]

      Weina Wang ,  Lixia Feng ,  Fengyi Liu ,  Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022

    13. [13]

      Wei Sun , Yongjing Wang , Kun Xiang , Saishuai Bai , Haitao Wang , Jing Zou , Arramel , Jizhou Jiang . CoP Decorated on Ti3C2Tx MXene Nanocomposites as Robust Electrocatalyst for Hydrogen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308015-0. doi: 10.3866/PKU.WHXB202308015

    14. [14]

      Hailang JIA , Pengcheng JI , Hongcheng LI . Preparation and performance of nickel doped ruthenium dioxide electrocatalyst for oxygen evolution. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1632-1640. doi: 10.11862/CJIC.20240398

    15. [15]

      Meifeng Zhu ,  Jin Cheng ,  Kai Huang ,  Cheng Lian ,  Shouhong Xu ,  Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166

    16. [16]

      Jianchun Wang ,  Ruyu Xie . The Fantastical Dance of Miss Electron: Contra-Thermodynamic Electrocatalytic Reactions. University Chemistry, 2025, 40(4): 331-339. doi: 10.12461/PKU.DXHX202406082

    17. [17]

      Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs2NaBiCl6. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401

    18. [18]

      Zilin Hu , Yaoshen Niu , Xiaohui Rong , Yongsheng Hu . Suppression of Voltage Decay through Ni3+ Barrier in Anionic-Redox Active Cathode for Na-Ion Batteries. Acta Physico-Chimica Sinica, 2024, 40(6): 2306005-0. doi: 10.3866/PKU.WHXB202306005

    19. [19]

      Qiaojia GUO , Junkai CAI , Chunying DUAN . Effects of anions on the structural regulation of Zn-salen-modified metal-organic cage. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2203-2211. doi: 10.11862/CJIC.20240209

    20. [20]

      Yiying Yang ,  Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074

Get Citation
PDF
XML
Metrics
  • PDF Downloads(337)
  • Abstract views(637)
  • HTML views(38)

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

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索
Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888
Powered By info@rhhz.net

/

DownLoad:  Full-Size Img  PowerPoint
Return