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12th International Symposium on High-Temperature Metallurgical Processing pp 39–47Cite as

First-Principles Calculations of Adsorption Reactions of C and Cl2 on TiO2 (001) Surface with Bridge-Oxygen Defect in Fluidized Chlorination

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Part of the book series: The Minerals, Metals & Materials Series ((MMMS))

Abstract

Based on the first-principles calculations of the density functional theory, the reaction mechanism of carbochlorination of TiO2 with bridge-oxygen defect was studied. The results show that the presence of C promotes the carbochlorination reactions. When C and Cl2 co-adsorbed on the bridge-oxygen defect of TiO2 (001) surface, Cl2 molecules dissociate, and all C atoms bond to Ti or O atoms on the surface. In the adsorption reactions, O2c atoms are the electron acceptors, and Ti5c(r) atoms are the electron providers. The adsorption energy of the structure that CO formed by C and O2c, and two Cl atoms bonded with Ti5c on both sides is low, and the adsorption energy of this structure is −11.78 eV.

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Acknowledgements

The work is supported by the National Natural Science Foundation Project of China (51674052, 51974046) and by graduate scientific research and innovation foundation of Chongqing, China (Grant No. CYS20003).

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Authors and Affiliations

  1. School of Materials Science and Engineering, Chongqing University, Chongqing, 400044, People’s Republic of China

    Fan Yang, Liangying Wen, Qin Peng, Yan Zhao, Meilong Hu & Shengfu Zhang

  2. Chongqing Key Laboratory of Vanadium-Titanium Metallurgy and Advanced Materials, Chongqing University, Chongqing, 400044, People’s Republic of China

    Fan Yang, Liangying Wen, Qin Peng, Yan Zhao, Meilong Hu & Shengfu Zhang

  3. School of Power Engineering, Chongqing University, Chongqing, 400044, People’s Republic of China

    Zhongqing Yang

Authors
  1. Fan Yang
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  2. Liangying Wen
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  3. Qin Peng
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  4. Yan Zhao
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  5. Meilong Hu
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  6. Shengfu Zhang
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  7. Zhongqing Yang
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Corresponding author

Correspondence to Liangying Wen .

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Editors and Affiliations

  1. Central South University, Changsha, China

    Zhiwei Peng

  2. Michigan Technological University, Houghton, MI, USA

    Jiann-Yang Hwang

  3. Elkem Carbon Solutions, Kristiansand, Norway

    Jesse F. White

  4. Montana Technological University, Butte, MT, USA

    Jerome P. Downey

  5. RHI Magnesita, Leoben, Austria

    Dean Gregurek

  6. Jiangxi University of Science and Technology, Ganzhou, China

    Baojun Zhao

  7. Istanbul Technical University, Istanbul, Turkey

    Onuralp Yücel

  8. Atilim University, Ankara, Turkey

    Ender Keskinkilic

  9. Central South University, Changsha, China

    Tao Jiang

  10. King Fahd University of Petroleum and Minerals, Dhahran, Saudi Arabia

    Morsi Mohamed Mahmoud

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Cite this paper

Yang, F. et al. (2022). First-Principles Calculations of Adsorption Reactions of C and Cl2 on TiO2 (001) Surface with Bridge-Oxygen Defect in Fluidized Chlorination. In: Peng, Z., et al. 12th International Symposium on High-Temperature Metallurgical Processing. The Minerals, Metals & Materials Series. Springer, Cham. https://doi.org/10.1007/978-3-030-92388-4_4

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