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Environmental Earth Sciences
Published in: Environmental Earth Sciences 11/2015

01-06-2015 | Thematic Issue

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

Authors: Heping Xie, Wen Jiang, Ying Xue, Zhengmeng Hou, Yufei Wang, Dinglu Wu, Tao Liu, Jinlong Wang, Liang Tang

Published in: Environmental Earth Sciences | Issue 11/2015

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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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Metadata
Title
Effect of water on carbonation of mineral aerosol surface models of kaolinite: a density functional theory study
Authors
Heping Xie
Wen Jiang
Ying Xue
Zhengmeng Hou
Yufei Wang
Dinglu Wu
Tao Liu
Jinlong Wang
Liang Tang
Publication date
01-06-2015
Publisher
Springer Berlin Heidelberg
Published in
Environmental Earth Sciences / Issue 11/2015
Print ISSN: 1866-6280
Electronic ISSN: 1866-6299
DOI
https://doi.org/10.1007/s12665-015-4404-9

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