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Effect of water on carbonation of mineral aerosol surface models of kaolinite: a density functional theory study

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Abstract

Gas–solid interfacial phenomena always play a significant role in the multiphase process in atmospheric chemistry. The mineral aerosols have desirable interfacial reactivity on the carbonation of kaolinite. In addition, carbonation of kaolinite may play a role in carbon dioxide capture. It is not well-known about the mechanisms of this reaction. In this paper, the carbonation of kaolinite cluster models with or without water on the atomic scale is studied. We simulate the corresponding reaction paths and accurately calculate the transition states with the homologous enthalpies via using the density functional theory (DFT) method. The study shows that the reaction barriers are lowered down seriously with the existence of water. In addition, water can help stabilize the reaction regions thereby firming the structure of carbonated product.

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Acknowledgments

This work was supported by National Natural Science Foundation of China (Grant Nos. 51254002 and 21336004) and the National Basic Research Program of China (Grant No. 2013BAC12B03) and National Basic Research Program of China (973 Program, 2011CB201202) of Ministry of Science and Technology of China (MOST).

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Authors and Affiliations

  1. Key Laboratory of Energy Engineering Safety and Mechanics on Disasters, The Ministry of Education, Sichuan University, Chengdu, 610065, People’s Republic of China

    Heping Xie, Wen Jiang, Zhengmeng Hou, Yufei Wang, Tao Liu, Jinlong Wang & Liang Tang

  2. College of Chemistry, Sichuan University, Chengdu, 610064, People’s Republic of China

    Wen Jiang, Ying Xue & Dinglu Wu

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  1. Heping Xie
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  2. Wen Jiang
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  4. Zhengmeng Hou
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  7. Tao Liu
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  9. Liang Tang
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Correspondence to Wen Jiang.

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Xie, H., Jiang, W., Xue, Y. et al. Effect of water on carbonation of mineral aerosol surface models of kaolinite: a density functional theory study. Environ Earth Sci 73, 7053–7060 (2015). https://doi.org/10.1007/s12665-015-4404-9

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