Jeon, Jiwon and Kim, Hyungjun and Goddard, William A., III and Pascal, Tod A. and Lee, Ga-In and Kang, Jeung Ku (2012) The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells. Journal of Physical Chemistry Letters, 3 (4). pp. 556-559. ISSN 1948-7185 http://resolver.caltech.edu/CaltechAUTHORS:20120327-141846288
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Ionic liquids (ILs) provide an attractive medium for various chemical and redox reactions, where they are generally regarded as hydrophobic. However, Seddon et al. discovered that 4–10 wt % water absorbs into ILs that contain bulky anions, and Cammarata et al. found that the molecular state of water in ILs is dramatically different from that of bulk liquid water or that of water vapor. To determine the microstructure of water incorporated into ILs and the impact on properties, we carried out first-principles-based molecular dynamics simulations. We find water in three distinct phases depending on water content, and that the transport properties depend on the nature of the water phases. These results suggest that the optimal water content is ~10% mole fraction of water molecules (~1.1 wt %) for applications such as nonvolatile electrolytes for dye-sensitized solar cells (DSSCs). This suggests a strategy for improving the performance of IL DSSC by replacing water with additives that would play the same role as water (since too much water can deteriorate performance at the anode–dye interface).
|Additional Information:||© 2012 American Chemical Society. Received: January 3, 2012 Accepted: February 3, 2012. Publication Date (Web): February 3, 2012. This work is supported by the WCU program (R31-2008-000- 10055-0) of Korea; the generous allocation of computing time from the KISTI supercomputing center (KSC-2011-G1-01); the Center for Inorganic Photovoltaic Materials (NRF-2010- 0007692); and the Korea Center for Artificial Photosynthesis (KCAP) funded by the Ministry of Education, Science and Technology (NRF-2009-C1AAA001-2009-0093879). Author Contributions: These authors contributed equally. The authors declare no competing financial interest.|
|Subject Keywords:||ionic liquids; dye-sensitized solar cells; electrolytes|
|Official Citation:||The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells Jiwon Jeon, Hyungjun Kim, William A. Goddard, III, Tod A. Pascal, Ga-In Lee, and Jeung Ku Kang The Journal of Physical Chemistry Letters 2012 3 (4), 556-559|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Ruth Sustaita|
|Deposited On:||27 Mar 2012 21:40|
|Last Modified:||26 Dec 2012 14:59|
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