DFT simulation of the adsorption of sodium silicate species on kaolinite surfaces
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- 作者：Yonghua Hana ; Wenli Liua ; liuwenli08@163.com" class="auth_mail" title="E-mail the corresponding author ; Jianhua Chenb ; jhchen@gxu.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Sodium silicate ; Silicate molecule ; SiO(OH)3&minus ; anion ; Kaolinite ; DFT ; Surface adsorption
- 刊名：Applied Surface Science
- 出版年：2016
- 出版时间：1 May 2016
- 年：2016
- 卷：370
- 期：Complete
- 页码：403-409
- 全文大小：1952 K
文摘
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Si(OH)4 and SiO(OH)3− mainly adsorb on kaolinite Al surface (0 0 1).
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The adsorption of SiO(OH)3− is more stable than that of Si(OH)4.
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The hybridization is the main interaction between Al surface and Si(OH)4.
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SiO(OH)3− adsorbs on Al surface by hybridization and electrostatic interactions.