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DFT study of the carbonation on mineral aerosol surface models of olivine: effect of water

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Abstract

Mineral aerosols play a significant role in gas–solid interfacial and atmospheric chemistry. Carbonation of olivine aerosol, which takes place in a multiphase reaction processes, can be an effective means to reduce the concentration of atmospheric carbon dioxide. Due to the presence of a huge reserve of silicate minerals in nature, olivine aerosol could be an ideal potential raw material for mineral carbonation for its higher reactivity with H2O and CO2. However, quantitative information about the carbonation process on the surface of natural olivine aerosol is not available. In this paper, calculations on the carbonation reaction processes with and without a H2O molecule using a periodic olivine model has been carried out via the density functional theory. The pathways and their corresponding energies and structures in the carbonation reactions have been established, and the effect of water as means to reduce the energy barriers and stabilize the carbonated structures by forming hydrogen bonds has been confirmed.

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Acknowledgements

This work was financially supported by the Natural Science Foundation of China (Programs Nos. 21573153, 51254002, and 21336004) and the National Basic Research Program of China (No. 2013BAC12B03).

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Authors and Affiliations

  1. Center of CCUS and CO2 Mineralization and Utilization, Sichuan University, Chengdu, 610065, People’s Republic of China

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

  2. 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, Zhengmeng Hou, Yufei Wang & Liang Tang

  3. College of Chemistry, Sichuan University, Key Lab of Green Chemistry and Technology in Ministry of Education, Chengdu, 610064, People’s Republic of China

    Wen Jiang, Ying Xue & Dinglu Wu

  4. Multi-phases Mass Transfer and Reaction Engineering Laboratory, College of Chemical Engineering, Sichuan University, Chengdu, 610065, People’s Republic of China

    Tao Liu

  5. Institute of Petroleum Engineering, Clausthal University of Clausthal, 38678, Clausthal-Zellerfeld, Germany

    Wen Jiang & Zhengmeng Hou

Authors
  1. Heping Xie
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  2. Wen Jiang
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  3. Zhengmeng Hou
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  4. Ying Xue
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  6. Tao Liu
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  7. Liang Tang
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  8. Dinglu Wu
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Correspondence to Heping Xie.

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Xie, H., Jiang, W., Hou, Z. et al. DFT study of the carbonation on mineral aerosol surface models of olivine: effect of water. Environ Earth Sci 76, 732 (2017). https://doi.org/10.1007/s12665-017-6988-8

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  • DOI: https://doi.org/10.1007/s12665-017-6988-8

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