Understanding interfacial thermal transport between lithiated two-dimensional materials and polymers can provide useful guidelines to design thermally tunable conductive composites for efficient management of energy systems. In this work, molecular dynamics simulations are conducted investigate the effect lithium (Li)-ion intercalation on graphite poly(ethylene oxide) (PEO). Results show that L...

Li−air is a novel battery technology with the potential to offer very high specific energy, but which currently suffers from a large charging overpotential and low power density. In this work, we use ab initio calculations to demonstrate that a facile mechanism for recharging Li2O2 exists. Rather than the direct decomposition pathway of Li2O2 into Li and O2 suggested by equilibrium thermodynami...

The Li⁺ diffusion coefficients in Li⁺-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations f...

Using ab initio Density Functional Theory, we determine changes of the equilibrium structure of graphite due to charge transfer between the alkali intercalant atoms and the host layers. From our self-consistent calculations, we show for stage-l Li and K graphite intercalation compounds that there is a deviation from a universal relationship between charge transfer and the C-C bond length. We fi...

AlCl 3 -graphite intercalation compounds (AlCl -GICs) with a wide interlayer spacing benefit faster Li + diffusion. The low molecular weight and conversion reaction of the pillar further enhance specific capacity per mass.

Ab initio workflow for prediction of Li intercalation, with minimal calculations, in anode-like graphite nanoparticles using linear-scaling DFT. The is able to reproduce key experimental data including staging, charge transfer, and OCVs.