  Density functional theory and ab initio molecular dynamics simulations are
applied to investigate the initial steps of ethylene carbonate (EC)
decomposition on spinel Li(0.6)Mn(2)O(4) (100) surfaces. EC is a key component
of the electrolyte used in lithium ion batteries. We predict an slightly
exothermic EC bond breaking event on this oxide facet, which facilitates
subsequent EC oxidation and proton transfer to the oxide surface. Both the
proton and the partially decomposed EC fragment weaken the Mn-O ionic bonding
network. Implications for interfacial film made of decomposed electrolyte on
cathode surfaces, and Li(x)Mn(2)O(4) dissolution during power cycling, are
discussed.
