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Title: Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study

Abstract

Using a variety of density functional theory (DFT) methods, we present a systematic computational screening effort to analyze the chemical and radiation stability for a large number of anions and cations that constitute room-temperature ionic liquids (RTILs). We compute various electronic properties such as the HOMO–LUMO gap, the ionization potential, and the electron affinities for a large library of ions (42 cations and 42 anions). The theoretical analysis provides the most comprehensive characterization of the chemical and radiation stability of individual ions in RTILs to date. Our calculations reveal that cation stability is closely related to constituent alkyl chain length and branching, whereas the anion stability is mostly dictated by ion size and electronegativity. Furthermore, these calculations show that the ωB97XD functional is the most internally consistent for predicting the chemical and radiation stability. In conclusion, these calculations establish a chemical stability database and a theoretical procedure for further experimental and computational studies of RTILs.

Authors:
 [1];  [1];  [2]; ORCiD logo [1];  [1]
  1. Univ. of California, Riverside, CA (United States)
  2. Purdue Univ., West Lafayette, IN (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Academy of Sciences (NAS)
OSTI Identifier:
1388370
Grant/Contract Number:  
ERKCC61
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 120; Journal Issue: 49; Related Information: FIRST partners with Oak Ridge National Laboratory (lead); Argonne National Laboratory; Drexel University; Georgia State University; Northwestern University; Pennsylvania State University; Suffolk University; Vanderbilt University; University of Virginia; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (heterogeneous); solar (fuels); energy storage (including batteries and capacitors); hydrogen and fuel cells; electrodes - solar; mechanical behavior; charge transport; materials and chemistry by design; synthesis (novel materials)

Citation Formats

Ilawe, Niranjan V., Fu, Jia, Ramanathan, Shriram, Wong, Bryan M., and Wu, Jianzhong. Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study. United States: N. p., 2016. Web. doi:10.1021/acs.jpcc.6b08138.
Ilawe, Niranjan V., Fu, Jia, Ramanathan, Shriram, Wong, Bryan M., & Wu, Jianzhong. Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study. United States. doi:10.1021/acs.jpcc.6b08138.
Ilawe, Niranjan V., Fu, Jia, Ramanathan, Shriram, Wong, Bryan M., and Wu, Jianzhong. Thu . "Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study". United States. doi:10.1021/acs.jpcc.6b08138. https://www.osti.gov/servlets/purl/1388370.
@article{osti_1388370,
title = {Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study},
author = {Ilawe, Niranjan V. and Fu, Jia and Ramanathan, Shriram and Wong, Bryan M. and Wu, Jianzhong},
abstractNote = {Using a variety of density functional theory (DFT) methods, we present a systematic computational screening effort to analyze the chemical and radiation stability for a large number of anions and cations that constitute room-temperature ionic liquids (RTILs). We compute various electronic properties such as the HOMO–LUMO gap, the ionization potential, and the electron affinities for a large library of ions (42 cations and 42 anions). The theoretical analysis provides the most comprehensive characterization of the chemical and radiation stability of individual ions in RTILs to date. Our calculations reveal that cation stability is closely related to constituent alkyl chain length and branching, whereas the anion stability is mostly dictated by ion size and electronegativity. Furthermore, these calculations show that the ωB97XD functional is the most internally consistent for predicting the chemical and radiation stability. In conclusion, these calculations establish a chemical stability database and a theoretical procedure for further experimental and computational studies of RTILs.},
doi = {10.1021/acs.jpcc.6b08138},
journal = {Journal of Physical Chemistry. C},
number = 49,
volume = 120,
place = {United States},
year = {2016},
month = {11}
}

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Cited by: 19 works
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