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A Neutron Diffraction Study of the Electrochemical Double Layer Capacitor Electrolyte Tetrapropylammonium Bromide in Acetonitrile

A Neutron Diffraction Study of the Electrochemical Double Layer Capacitor Electrolyte Tetrapropylammonium Bromide in Acetonitrile

Elizabeth K Humphreys, Phoebe K Allan, Rebecca J L Welbourn, Tristan G A Youngs, Alan K Soper, Clare P Grey, Stuart M Clarke

J Phys Chem B. 2015 Dec 10;119(49):15320-33.

PMID: 26513141

Abstract:

Neutron diffraction with isotopic substitution has been used to characterize the bulk liquid structure of the technologically relevant electrolyte solution, 1 M tetrapropylammonium bromide (TPA Br) in acetonitrile (acn), and of pure deuterated acetonitrile. Empirical potential structure refinement modeling procedures have been used to extract detailed structural information about solvent-solvent, solvent-ion, and ion-ion correlations. Analysis of the refined data shows the expected local dipolar conformation of acn in the pure solvent. This short-range dipolar ordering is also present within the solutions of TPA Br in acn, and it affects how the solvent orders itself around the ions. The solvation numbers of the TPA cations and the bromide anions are deduced, 8 and 5, respectively, as are the orientations of the solvent molecules that surround the ions. Evidence for ion association is also presented, with nearly two-thirds of the ions in the system being in associated pairs or clusters.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP1941306	Tetrapropylammonium bromide		1941-30-6	Price

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