Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-π interactions

Using density functional theory computation, we show that sodium ions and hydrated sodium ions can be strongly adsorbed onto a hydrophobic graphite surface via cation-π interactions. The key to this eation-π interaction is the coupling of the delocalized π states of graphite and the empty orbitals o...

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Bibliographic Details
Published in:Chinese physics B 2011-06, Vol.20 (6), p.474-479
Main Author: 石国升 王志刚 赵纪军 胡钧 方海平
Format: Article
Language:English
Subjects:
密度泛函理论
水合
疏水性
相互作用
石墨表面
表面吸附
钠离子
阳离子
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Summary:Using density functional theory computation, we show that sodium ions and hydrated sodium ions can be strongly adsorbed onto a hydrophobic graphite surface via cation-π interactions. The key to this eation-π interaction is the coupling of the delocalized π states of graphite and the empty orbitals of sodium ions. This finding implies that the property of the graphite surface is extremely dependent on the existence of the ions on the surface, suggesting that the hydrophobic property of the graphite surface may be affected by the existence of the sodium ions.
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/20/6/068101