A Computational Study on Halogen/Halide Redox Mediators and Their Role in 1O2 Release in Aprotic Li–O2 Batteries
Adriano Pierini,
Angelica Petrongari,
Vanessa Piacentini
et al.
Abstract:We present a computational
study on the redox reactions of small
clusters of Li superoxide and peroxide in the presence of halogen/halide
redox mediators. The study is based on DFT calculations with a double
hybrid functional and an implicit solvent model. It shows that iodine
is less effective than bromine in the oxidation of Li2O2 to oxygen. On the basis of our thermodynamic data, in solvents
with a low dielectric constant, iodine does not spontaneously promote
either the oxidation of Li2O2 or the release
of… Show more
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