Investigation of the Effect of Functional Group Substitutions on the Gas-Phase Electron Affinities and Ionization Energies of Room-Temperature Ionic Liquids Ions using Density Functional Theory

Ong, Shyue Ping; Ceder, Gerbrand

doi:10.1016/j.electacta.2010.01.091

Cited by 71 publications

(62 citation statements)

References 40 publications

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“…Additionally, the increase in the alkyl chain length leads to a lowering of the electron affinity and thus, in turn, provides greater stability to the systems. The fact is consistent with the knowledge that alkyl groups are electron‐donating in nature and hence would tend to stabilize a cation against reduction . Few of the similar reports also suggest the effect of alkyl chain length on the physiochemical properties of some liquid salts or simply ionic liquids ,,…”

Section: Resultssupporting

confidence: 80%

A Computational Scrutiny on the Stability, Structure, and Electronic Features of Alkanesulfonate Based Zincate Salts with Varying Countercations

Singh

Pandey

2018

ChemistrySelect

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A systematic computational study has been carried out to investigate the effect of variation of countercations on the structures, stability, and electronic properties of six zincate salts, R2ZM [where ZM=[Zn(OSO2Me)4]2−; R=Et4N+ (EZM), Et3MeN+ (E3MZM), Et2Me2N+ (E2 M2ZM), EtMe3N+ (EM3ZM), Me4N+ (MZM), and H4N+ (HZM)], based on weakly‐coordinating alkanesulfonate ligand. The Computational exploration compared the binding energies (BEs), change in Gibb's free energies (▵Gform), HOMO‐LUMO energy gaps (HLEGs) and other derived parameters, using B97‐D/cc‐pVDZ level of study, to investigate the stability pattern, structures, and electronic properties of the cation‐anion set of models. The comparative analyses of model salts reveal the stability order as HZM > MZM > EM3ZM > E3MZM > E2 M2ZM > EZM on account of the involved primary and secondary interactions, BEs, and the ▵Gform. Few other important electronic parameters that are closely associated with the chemical reactivity, chemical hardness, chemical potential, and electrophilicity index are highest for HZM salt (most stable), whereas, lowest (least reactive) value was found in case of its dipole moment. The present study on salts based on less explored weakly‐coordinating alkanesulfonate ligand would assist in predicting the rational synthesis and design of new metal‐containing salts with properties for desired applications.

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Section: Resultssupporting

confidence: 80%

A Computational Scrutiny on the Stability, Structure, and Electronic Features of Alkanesulfonate Based Zincate Salts with Varying Countercations

Singh

Pandey

2018

ChemistrySelect

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“…As both energy and power densities are proportional to V o 2 much effort has been dedicated to developing novel electrolytes that can endure high voltage (>3 V). Room‐temperature ionic liquids (RTILs) are considered to be the most promising candidate by which high V o values between 3.0 and 6.0 V can be achieved in research labs . In addition, various mixtures of different RTILs, or RTIL and organic solvents, also appear to be attractive …”

Section: Instruments and Measurements Of Key Metricsmentioning

confidence: 99%

Supercapacitors Performance Evaluation

Zhang

Pan

2014

Advanced Energy Materials

1,262

759

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Supercapacitors Performance Evaluation AbstractThe performance of a supercapacitor can be characterized by a series of key parameters, including for instance the cell capacitance, operating voltage, equivalent series resistance, power density, energy density, and time constant. To accurately measure these parameters, a variety of methods have been proposed and used among academia and industry. As a result, some confusion has been caused due to the inconsistencies between different evaluation methods and practices. Such confusion hinders effective communication of new research findings, and creates a hurdle in transferring novel supercapacitor technologies from research lab to commercial applications.Based on public sources, this review article is an attempt to inventory, critique and hopefully streamline the commonly used instruments, key performance metrics, calculation methods, and major affecting factors for supercapacitor performance evaluation. Thereafter the primary sources of inconsistencies are identified and the possible solutions are suggested correspondingly, with emphasis on device performance vs. material property and the rate dependency of supercapacitors. We hope, by using reliable, intrinsic and comparable 11 parameters produced, the existing inconsistencies and confusion can be largely eliminated so as to facilitate further progress in the field.

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“…The tested salts were the 2‐alkyl‐1‐hexyl‐3,4,5‐trimethylimidazolium bis(trifluoromethylsulfonyl)imide derivatives, since the bis(trifluoromethylsulfonyl)imide salts have the lowest viscosity and the hexyl‐substituted imidazolium salts have a higher cathodic stability. The increased stability is due to the inductive donating character, which lowers the electron affinity (EA) of the cation,23b but also to the steric hindrance of the hexyl chain, hindering the positive charge to approach the vicinity of the cathode 18–19…”

Section: Resultsmentioning

confidence: 99%

“…Gifford et al stated that methyl substitution at the C2 position leads to an inductive effect, which increases the electron density in the aromatic ring 17b. This stabilizing effect was also reflected in the electron affinity (EA) values calculated by Ong et al23b…”

Section: Introductionmentioning

confidence: 98%

Autonomous Movement of Silica and Glass Micro‐Objects Based on a Catalytic Molecular Propulsion System

Stöck

Heureux

Browne

et al. 2008

Chemistry A European J

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A general approach for the easy functionalization of bare silica and glass surfaces with a synthetic manganese catalyst is reported. Decomposition of H(2)O(2) by this dinuclear metallic center into H(2)O and O(2) induced autonomous movement of silica microparticles and glass micro-sized fibers. Although several mechanisms have been proposed to rationalise movement of particles driven by H(2)O(2) decomposition to O(2) and water (recoil from O(2) bubbles, ([36,45]) interfacial tension gradient([37-42]), it is apparent in the present system that ballistic movement is due to the growth of O(2) bubbles.

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Investigation of the Effect of Functional Group Substitutions on the Gas-Phase Electron Affinities and Ionization Energies of Room-Temperature Ionic Liquids Ions using Density Functional Theory

Abstract: The cathodic and anodic stabilities of room-temperature ionic liquids (ILs) are important factors in their applications in electrochemical devices. In

Cited by 71 publications

References 40 publications

A Computational Scrutiny on the Stability, Structure, and Electronic Features of Alkanesulfonate Based Zincate Salts with Varying Countercations

A Computational Scrutiny on the Stability, Structure, and Electronic Features of Alkanesulfonate Based Zincate Salts with Varying Countercations

Supercapacitors Performance Evaluation

Autonomous Movement of Silica and Glass Micro‐Objects Based on a Catalytic Molecular Propulsion System

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