Well-Ordered Structure at Ionic Liquid/Rutile (110) Interface

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• 作者：Lei Liu ; Shu Li ; Zhen Cao ; Yuxing Peng ; Guoran Li ; Tianying Yan ; and ; Xue-Ping Gao
• 刊名：Journal of Physical Chemistry C
• 出版年：2007
• 出版时间：August 23, 2007
• 年：2007
• 卷：111
• 期：33
• 页码：12161 - 12164
• 全文大小：1604K
• 年卷期：v.111,no.33(August 23, 2007)
• ISSN：1932-7455

文摘

The interface between the ionic liquid (IL) 1-butyl-3-methyl-imidazolium nitrate [BMIM⁺][NO₃^-] and thetitanium dioxide rutile (110) surface is studied by classical molecular dynamics simulation. The simulationshows that the NO₃^- anions segregate on the surface and organize themselves into a highly ordered manner.The BMIM⁺ cations are found to occupy the region next to the absorbed NO₃^- layer, and the imidazolium(im) ring of the cation has a large tendency to slant with the im ring normal nearly perpendicular to the rutile(110) surface normal. The interfacial structure found in the current study may provide new insight to understandthe double layer structure at the IL/solid interface.