Comparing Computational Predictions and Experimental Results for Aluminum Triflate in Tetrahydrofuran.

Title Comparing Computational Predictions and Experimental Results for Aluminum Triflate in Tetrahydrofuran.
Authors Z. Slim; E.J. Menke
Journal J Phys Chem B
DOI 10.1021/acs.jpcb.0c02570
Abstract

Exploring reliable electrolytes for aluminum ion batteries requires an in-depth understanding of the behavior of aluminum ions in ethereal-organic solvents. Electrolytes comprised of aluminum trifluoromethanesulfonate (Al-triflate) in tetrahydrofuran (THF) were investigated computationally and experimentally. Optimized geometries, redox potentials, and vibrational frequencies of species likely to be present in the electrolyte were calculated by density functional theory and then measured spectroscopically and electrochemically. Aluminum appears to be electrochemically active in THF with a reduction onset near 0 V versus Al/Al. Spectroscopic measurements reveal explicit evidence for the presence of two concentration-dependent ionic environments for the triflate anions, namely, outer-shell ligands and Al-bound triflates. Additionally, ionic conductivities of ?2.5 mS/cm were measured for these electrolytes ?0.8M.

Citation Z. Slim; E.J. Menke.Comparing Computational Predictions and Experimental Results for Aluminum Triflate in Tetrahydrofuran.. J Phys Chem B. 2020. doi:10.1021/acs.jpcb.0c02570

Related Elements

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See more Aluminum products. Aluminum (or Aluminium) (atomic symbol: Al, atomic number: 13) is a Block P, Group 13, Period 3 element with an atomic weight of 26.9815386. It is the third most abundant element in the earth's crust and the most abundant metallic element. Aluminum Bohr Model Aluminum's name is derived from alumina, the mineral from which Sir Humphrey Davy attempted to refine it from in 1812. Aluminum was first predicted by Antoine Lavoisier 1787 and first isolated by Hans Christian Øersted in 1825. Aluminum is a silvery gray metal that possesses many desirable characteristics. It is light, nonmagnetic and non-sparking. It stands second among metals in the scale of malleability, and sixth in ductility. It is extensively used in many industrial applications where a strong, light, easily constructed material is needed. Elemental AluminumAlthough it has only 60% of the electrical conductivity of copper, it is used in electrical transmission lines because of its light weight. Pure aluminum is soft and lacks strength, but alloyed with small amounts of copper, magnesium, silicon, manganese, or other elements, it imparts a variety of useful properties.

Fluorine

Fluorine is a Block P, Group 17, Period 2 element. Its electron configuration is [He]2s22p5. The fluorine atom has a covalent radius of 64 pm and its Van der Waals radius is 135 pm. In its elemental form, CAS 7782-41-4, fluorine gas has a pale yellow appearance. Fluorine was discovered by André-Marie Ampère in 1810. It was first isolated by Henri Moissan in 1886.

Nitrogen

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Sulfur

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