Hunting ionic liquids with large electrochemical potential windows

Lian, Cheng; Liu, Honglai; Li, Chunzhong; Wu, Jianzhong

doi:10.1002/aic.16467

Title: Hunting ionic liquids with large electrochemical potential windows

Journal Article · Wed Nov 28 00:00:00 EST 2018 · AIChE Journal

DOI:https://doi.org/10.1002/aic.16467· OSTI ID:1483705

^[1];

^[2];

^[3]

State Key Laboratory of Chemical Engineering, School of Chemistry and Molecular Engineering East China University of Science and Technology Shanghai 200237 China
Key Laboratory for Ultrafine Materials of Ministry of Education, School of Materials Science and Engineering East China University of Science &, Technology Shanghai 200237 China
Dept. of Chemical and Environmental Engineering University of California Riverside CA 92521

Ionic liquids (ILs) with large electrochemical potential windows (EPWs) are ideally suited to improve the energy and power density of electrical devices for energy storage. However, guidelines are scarcely available for the selection or systematic screening of ILs for practical applications. Here, we present theoretical predictions for the EPW of thousands of cation‐anion pairs based on a long‐range corrected hybrid density functional theory. The cathodic and anodic potential limits were estimated from the highest occupied molecular orbital and lowest unoccupied molecular orbital energies of individual cations and anions. The approximate method predicts EPWs in reasonable agreement with existing experimental data for several commonly used ionic systems and can be used as a screening tool for a large library of ILs. Five most stable anions, with the cathode stability in the order of B[CN] ₄ > PF ₆ > BF ₄ > BOB>NTf ₂ , have been identified. These anions provide the largest EPWs when they are paired with conventional organic cations. The cation stability is reduced upon elongation of the alkyl chain length or branching of the molecular backbone. © 2018 American Institute of Chemical Engineers AIChE J , 65: 804–810, 2019

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

OSTI ID:: 1483705

Journal Information:: AIChE Journal, Journal Name: AIChE Journal Vol. 65 Journal Issue: 2; ISSN 0001-1541

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 62 works

Citation information provided by
Web of Science

References (38)

Computational Insights into Materials and Interfaces for Capacitive Energy Storage Zhan, Cheng; Lian, Cheng; Zhang, Yu Advanced Science, Vol. 4, Issue 7 https://doi.org/10.1002/advs.201700059	journal	April 2017
Towards understanding the structure and capacitance of electrical double layer in ionic liquids Fedorov, Maxim V.; Kornyshev, Alexei A. Electrochimica Acta, Vol. 53, Issue 23 https://doi.org/10.1016/j.electacta.2008.02.065	journal	October 2008
Ionic Liquids as Electrolytes for Electrochemical Double-Layer Capacitors: Structures that Optimize Specific Energy Mousavi, Maral P. S.; Wilson, Benjamin E.; Kashefolgheta, Sadra ACS Applied Materials & Interfaces, Vol. 8, Issue 5 https://doi.org/10.1021/acsami.5b11353	journal	January 2016
Formulation of Ionic-Liquid Electrolyte To Expand the Voltage Window of Supercapacitors Van Aken, Katherine L.; Beidaghi, Majid; Gogotsi, Yury Angewandte Chemie International Edition, Vol. 54, Issue 16 https://doi.org/10.1002/anie.201412257	journal	March 2015
Ionic Liquids for Clean Technology Seddon, Kenneth R. Journal of Chemical Technology & Biotechnology, Vol. 68, Issue 4 https://doi.org/10.1002/(SICI)1097-4660(199704)68:4<351::AID-JCTB613>3.0.CO;2-4	journal	April 1997
Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations Bo, Zheng; Li, Changwen; Yang, Huachao Nano-Micro Letters, Vol. 10, Issue 2 https://doi.org/10.1007/s40820-018-0188-2	journal	January 2018
Capacitive Energy Storage in Nanostructured Carbon–Electrolyte Systems Simon, P.; Gogotsi, Y. Accounts of Chemical Research, Vol. 46, Issue 5 https://doi.org/10.1021/ar200306b	journal	June 2012
Quantum Effects on the Capacitance of Graphene-Based Electrodes Zhan, Cheng; Neal, Justin; Wu, Jianzhong The Journal of Physical Chemistry C, Vol. 119, Issue 39 https://doi.org/10.1021/acs.jpcc.5b05930	journal	September 2015
Boron Supercapacitors Zhan, Cheng; Zhang, Pengfei; Dai, Sheng ACS Energy Letters, Vol. 1, Issue 6 https://doi.org/10.1021/acsenergylett.6b00483	journal	November 2016
Recent Advances in Continuum Modeling of Interfacial and Transport Phenomena in Electric Double Layer Capacitors Pilon, Laurent; Wang, Hainan; d’Entremont, Anna Journal of The Electrochemical Society, Vol. 162, Issue 5 https://doi.org/10.1149/2.0211505jes	journal	January 2015
Silica-grafted ionic liquids for revealing the respective charging behaviors of cations and anions in supercapacitors Dou, Qingyun; Liu, Lingyang; Yang, Bingjun Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-02152-5	journal	December 2017
Controlled Electrochemical Charge Injection to Maximize the Energy Density of Supercapacitors Weng, Zhe; Li, Feng; Wang, Da-Wei Angewandte Chemie International Edition, Vol. 52, Issue 13 https://doi.org/10.1002/anie.201209259	journal	February 2013
Electrolyte design strategies and research progress for room-temperature sodium-ion batteries Che, Haiying; Chen, Suli; Xie, Yingying Energy & Environmental Science, Vol. 10, Issue 5 https://doi.org/10.1039/C7EE00524E	journal	January 2017
A Generic Model for Electric Double Layers in Porous Electrodes Lian, Cheng; Jiang, De-en; Liu, Honglai The Journal of Physical Chemistry C, Vol. 120, Issue 16 https://doi.org/10.1021/acs.jpcc.6b00964	journal	April 2016
Refined Method for Predicting Electrochemical Windows of Ionic Liquids and Experimental Validation Studies Zhang, Yong; Shi, Chaojun; Brennecke, Joan F. The Journal of Physical Chemistry B, Vol. 118, Issue 23 https://doi.org/10.1021/jp5034257	journal	May 2014
Investigating the electrochemical windows of ionic liquids Hayyan, Maan; Mjalli, Farouq S.; Hashim, Mohd Ali Journal of Industrial and Engineering Chemistry, Vol. 19, Issue 1 https://doi.org/10.1016/j.jiec.2012.07.011	journal	January 2013
An Improved Method for Quantitatively Predicting the Electrochemical Stabilities of Organic Liquid Electrolytes Using Ab Initio Calculations Maeshima, Hiroyuki; Moriwake, Hiroki; Kuwabara, Akihide Journal of The Electrochemical Society, Vol. 161, Issue 3 https://doi.org/10.1149/2.069403jes	journal	December 2013
Voltammetry in Room Temperature Ionic Liquids: Comparisons and Contrasts with Conventional Electrochemical Solvents. Barrosse-Antle, L. E.; Bond, A. M.; Compton, R. G. Chemistry - An Asian Journal, Vol. 5, Issue 2 https://doi.org/10.1002/asia.200900191	journal	February 2010
The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics Rajput, Nav Nidhi; Qu, Xiaohui; Sa, Niya Journal of the American Chemical Society, Vol. 137, Issue 9, p. 3411-3420 https://doi.org/10.1021/jacs.5b01004	journal	February 2015
Ionic Liquid Mixture Expands the Potential Window and Capacitance of a Supercapacitor in Tandem Lian, Cheng; Liu, Honglai; Wu, Jianzhong The Journal of Physical Chemistry C, Vol. 122, Issue 32 https://doi.org/10.1021/acs.jpcc.8b05148	journal	July 2018
Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study Ilawe, Niranjan V.; Fu, Jia; Ramanathan, Shriram The Journal of Physical Chemistry C, Vol. 120, Issue 49 https://doi.org/10.1021/acs.jpcc.6b08138	journal	November 2016
Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies Zhan, Chang-Guo; Nichols, Jeffrey A.; Dixon, David A. The Journal of Physical Chemistry A, Vol. 107, Issue 20 https://doi.org/10.1021/jp0225774	journal	May 2003
A review of electrolyte materials and compositions for electrochemical supercapacitors Zhong, Cheng; Deng, Yida; Hu, Wenbin Chemical Society Reviews, Vol. 44, Issue 21 https://doi.org/10.1039/C5CS00303B	journal	January 2015
Electronic Structure Martin, Richard M. https://doi.org/10.1017/CBO9780511805769	book	January 2004
Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations Ong, Shyue Ping; Andreussi, Oliviero; Wu, Yabi Chemistry of Materials, Vol. 23, Issue 11 https://doi.org/10.1021/cm200679y	journal	June 2011
Capacitive Energy Extraction by Few-Layer Graphene Electrodes Lian, Cheng; Zhan, Cheng; Jiang, De-en The Journal of Physical Chemistry C, Vol. 121, Issue 26 https://doi.org/10.1021/acs.jpcc.7b02827	journal	June 2017
Enhancing the Capacitive Performance of Electric Double-Layer Capacitors with Ionic Liquid Mixtures Lian, C.; Liu, K.; Van Aken, K. L. ACS Energy Letters, Vol. 1, Issue 1 https://doi.org/10.1021/acsenergylett.6b00010	journal	April 2016
Electrochemical Stability of Ionic Liquids: General Influences and Degradation Mechanisms De Vos, Nils; Maton, Cédric; Stevens, Christian V. ChemElectroChem, Vol. 1, Issue 8 https://doi.org/10.1002/celc.201402086	journal	August 2014
Binary Ionic Liquid Mixtures for Supercapacitor Applications Lall-Ramnarine, S.; Suarez, S.; Zmich, N. ECS Transactions, Vol. 64, Issue 4 https://doi.org/10.1149/06404.0057ecst	journal	August 2014
Accurate Method for Obtaining Band Gaps in Conducting Polymers Using a DFT/Hybrid Approach Salzner, U.; Pickup, P. G.; Poirier, R. A. The Journal of Physical Chemistry A, Vol. 102, Issue 15 https://doi.org/10.1021/jp971652l	journal	April 1998
Surface chemistry of carbon electrodes in 1-ethyl-3-methylimidazolium tetrafluoroborate ionic liquid – an in situ infrared study Romann, T.; Oll, O.; Pikma, P. Electrochimica Acta, Vol. 125 https://doi.org/10.1016/j.electacta.2014.01.077	journal	April 2014
Intermolecular Forces in an Ionic Liquid ([Mmim][Cl]) versus Those in a Typical Salt (NaCl) Zahn, Stefan; Uhlig, Frank; Thar, Jens Angewandte Chemie International Edition, Vol. 47, Issue 19 https://doi.org/10.1002/anie.200705526	journal	April 2008
On the thickness of the double layer in ionic liquids Ruzanov, Anton; Lembinen, Meeri; Jakovits, Pelle Physical Chemistry Chemical Physics, Vol. 20, Issue 15 https://doi.org/10.1039/C7CP07939G	journal	January 2018
From Oligomers to Polymer: Convergence in the HOMO−LUMO Gaps of Conjugated Oligomers Zade, Sanjio S.; Bendikov, Michael Organic Letters, Vol. 8, Issue 23 https://doi.org/10.1021/ol062030y	journal	November 2006
Latest advances in supercapacitors: from new electrode materials to novel device designs Wang, Faxing; Wu, Xiongwei; Yuan, Xinhai Chemical Society Reviews, Vol. 46, Issue 22 https://doi.org/10.1039/C7CS00205J	journal	January 2017
Double-Layer in Ionic Liquids: Paradigm Change? Kornyshev, Alexei A. The Journal of Physical Chemistry B, Vol. 111, Issue 20 https://doi.org/10.1021/jp067857o	journal	May 2007
Electrochemical determination of the ionization potential and electron affinity of poly(9,9-dioctylfluorene) Janietz, S.; Bradley, D. D. C.; Grell, M. Applied Physics Letters, Vol. 73, Issue 17 https://doi.org/10.1063/1.122479	journal	October 1998
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008

Similar Records

Hunting ionic liquids with large electrochemical potential windows

Journal Article · Wed Nov 28 00:00:00 EST 2018 · AIChE Journal · OSTI ID:1483705

Lian, Cheng; Liu, Honglai; Li, Chunzhong; +1 more

Metal electrodeposition and electron transfer studies of uranium compounds in room temperature ionic liquids.

Conference · Thu Jan 01 00:00:00 EST 2004 · OSTI ID:1483705

Stoll, M E; Oldham, W J; Costa, D A

Analysis of the Frequency and Diversity of 1,3-Dialkylimidazolium Ionic Liquids Appearing in the Literature

Journal Article · Fri Aug 17 00:00:00 EDT 2018 · Industrial and Engineering Chemistry Research · OSTI ID:1483705

Scalfani, Vincent F.; Al Alshaikh, Ali; Bara, Jason E.

Title: Hunting ionic liquids with large electrochemical potential windows

Citation Formats

References (38)

Similar Records

Related Subjects