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Title: Microstructure of room temperature ionic liquids at stepped graphite electrodes

Molecular dynamics simulations of room temperature ionic liquid (RTIL) [emim][TFSI] at stepped graphite electrodes were performed to investigate the influence of the thickness of the electrode surface step on the microstructure of interfacial RTILs. A strong correlation was observed between the interfacial RTIL structure and the step thickness in electrode surface as well as the ion size. Specifically, when the step thickness is commensurate with ion size, the interfacial layering of cation/anion is more evident; whereas, the layering tends to be less defined when the step thickness is close to the half of ion size. Furthermore, two-dimensional microstructure of ion layers exhibits different patterns and alignments of counter-ion/co-ion lattice at neutral and charged electrodes. As the cation/anion layering could impose considerable effects on ion diffusion, the detailed information of interfacial RTILs at stepped graphite presented here would help to understand the molecular mechanism of RTIL-electrode interfaces in supercapacitors.
Authors:
 [1] ;  [1] ;  [1] ;  [2]
  1. Huazhong Univ. of Science and Technology, Wuhan (China). State Key Laboratory of Coal Combustion, School of Energy and Power Engineering
  2. Vanderbilt Univ., Nashville, TN (United States). Dept. of Chemical and Biomolecular Engineering
Publication Date:
OSTI Identifier:
1265602
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
AIChE Journal
Additional Journal Information:
Journal Volume: 61; Journal Issue: 9; Journal ID: ISSN 0001-1541
Publisher:
American Institute of Chemical Engineers
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY