The use of phosphoranimines (PAs) as components of Li-ion battery electrolytes has been investigated. As P=N containing compounds it is anticipated that the PAs will display adventitious safety enhancements. Along this vein the use of PAs as the primary solvent results in a flashpoint increase of 10˚C when compared to traditional electrolyte blends. Electrochemically, PAs effectively passivate Al to 5V. When used as the primary solvent with smaller percentages of ethylene carbonate and ethylmethyl carbonate, an effective solid electrolyte interphase has been observed with little observed performance decline during early cycling. Solubility of Li salts in excess of 2 M have been observed with the solubility being strongly dictated by the molecular structure of the phosphoranimines. Density Functional Theory (DFT) has been used to investigate the electronic properties describing a series of PA compounds. These studies have focused on synthesized PAs, as well as theoretical model PAs to help elucidate the effect of PA substituents on Li-bonding.

Computational studies of phosphoranimine electrolytes for Li system

249th National Meeting (2015)

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