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Prediction of structural and electronic properties of Cl2 adsorbed on TiO2(100) surface with C or CO in fluidized chlorination process: A first-principles study

沸腾氯化过程中 C 和 CO 分别与 Cl2 在 TiO2(100)表面的吸附结构及电荷属性分析: 第一性原理研究

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Abstract

Based on the first-principles calculations of density functional theory, co-adsorption models of C or CO with Cl2 on rutile TiO2 (100) surface were established. The adsorption structures and electronic properties during chlorination process were predicted. Then, the adsorption energy, charge density, electron density difference and density of state of the adsorption structures were calculated and analyzed. The stabilities of the adsorption structures and the charge distributions between atoms were studied. It was found that both C and CO could promote the adsorption reactions of Cl2 on TiO2 (100) surface, and C was more favorable to the adsorption process. The results show that the adsorption process of Cl2 on TiO2(100) surface was physisorption, and the co-adsorption processes of C or CO with Cl2 on TiO2(100) surface were chemisorptions.

摘要

基于密度泛函理论的第一性原理计算方法, 构建 C 和 CO 分别与 Cl2 在金红石 TiO2 (100)面共吸附模型, 预测了氯化过程中的吸附结构及其电荷属性。 之后, 对吸附结构的吸附能、 电荷密度、 差分电荷密度和态密度等进行计算分析, 研究了吸附结构的稳定性及原子间的电荷分布。 发现 C 和 CO 均能促使 Cl2 在 TiO2(100)表面发生吸附反应, 且 C 更有利于促进吸附反应的发生。 结果表明: Cl2 分子单独在 TiO2(100)表面吸附的过程为物理吸附, C 和 CO 分别与 Cl2 同时在 TiO2(100)表面吸附的过程均为化学吸附。

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Authors and Affiliations

  1. School of Materials Science and Engineering, Chongqing University, Chongqing, 400044, China

    Fan Yang  (杨帆), Liang-ying Wen  (温良英), Qin Peng  (彭琴), Yan Zhao  (赵岩), Jian Xu  (徐健), Mei-long Hu  (扈玫珑) & Sheng-fu Zhang  (张生富)

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

    Fan Yang  (杨帆), Liang-ying Wen  (温良英), Qin Peng  (彭琴), Yan Zhao  (赵岩), Jian Xu  (徐健), Mei-long Hu  (扈玫珑) & Sheng-fu Zhang  (张生富)

  3. School of Power Engineering, Chongqing University, Chongqing, 400044, China

    Zhong-qing Yang  (杨仲卿)

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  1. Fan Yang  (杨帆)
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Contributions

The overarching research goals were developed by YANG Fan and WEN Liang-ying. PENG Qin and ZHAO Yan sorted out relevant data in the early stage. The initial draft of the manuscript was written by YANG Fan. WEN Liang-ying, XU Jian, HUMei-long, ZHANG Sheng-fu, and YANG Zhong-qing supervised the process. YANG Fan and WEN Liang-ying replied to reviewers’ comments and revised the final version.

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Correspondence to Liang-ying Wen  (温良英).

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All authors declare that they have no conflict of interest.

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Projects(51674052, 51974046) supported by the National Natural Science Foundation of China; Project(cstc2018jcyjAX0003) supported by the Chongqing Research Program of Basic Research and Frontier Technology, China

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Yang, F., Wen, Ly., Peng, Q. et al. Prediction of structural and electronic properties of Cl2 adsorbed on TiO2(100) surface with C or CO in fluidized chlorination process: A first-principles study. J. Cent. South Univ. 28, 29–38 (2021). https://doi.org/10.1007/s11771-021-4583-3

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