Journal
LANGMUIR
Volume 26, Issue 15, Pages 12667-12672Publisher
AMER CHEMICAL SOC
DOI: 10.1021/la101107b
Keywords
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Funding
- National Science Foundations of China [20573130, 20973192, 20673137]
- Knowledge Innovation program of CAS [26KJCX22-YW-N37]
- Natural Science Foundation of the Anhui Higher Education Institutions of China [KJ2010B170]
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Applications of ionic liquids (ILs) in electrified interfaces and electrochemical systems require insight into the molecular-level structure and properties of the interfacial ILs. Using atomistic molecular dynamics (MD) simulations, we show here that a new double-layer stacking formation of the [Bmim][PF6] IL can be triggered by the surface negative charge. We also found that the double-layer formation induced by the surface charge thoroughly extended into the bulk phase, implying a strong unscreened ion effect in our IL system. Further study indicated that the double-layer formation in the bulk phase was due to a rapid structural transition. Different IL formations, including the conventional adsorption layer and the double-layer formation, can be achieved in sequence by increasing the surface negative charge. Moreover, the diffusion ability of the new double-layer formation in the bulk phase is much lower when compared to that observed in its original uncharged condition. The structure and properties of the ILs formation may be attributed to the tail-tail aggregation hypothesis of the nonpolar domain in the IL.
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