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

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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Veröffentlicht in:Chinese physics B 2011-06, Vol.20 (6), p.474-479
1. Verfasser: 石国升 王志刚 赵纪军 胡钧 方海平
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Sprache:eng
Schlagworte:
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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description 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.
doi_str_mv 10.1088/1674-1056/20/6/068101
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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
title Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-π interactions
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