Investigation of the graphene–electrolyte interface in Li-air batteries: A molecular dynamics study
Open Access
- 1 January 2018
- conference paper
- Published by IOP Publishing in Journal of Physics: Conference Series
- Vol. 946 (1) , 012028
Abstract
In this work the behavior of the main reactants (Li+, O2) of the oxygen reduction reaction (ORR) in acetonitrile solvent near the multi-layer graphene edge has been studied. It was observed by molecular dynamics simulations that the concentration distributions of the Li+ and O2 represent a "chessboard" structure. It was ascertained that the concentrations of the lithium ions and oxygen molecules reach their maximum values near the graphene edges pushed out from the surface, which may act as nucleation centers for the formation of crystalline products of the ORR. The maps of the free energy were estimated for the Li+ and O2. Energy optimal trajectories for the adsorption of oxygen molecules and lithium ions were found. Moreover, the distributions of the electric potential were obtained near the following carbon surfaces: single- and multi-layer graphene edge, graphene plane, which shows the qualitative differences in the double-layer structure.Keywords
This publication has 34 references indexed in Scilit:
- From lithium to sodium: cell chemistry of room temperature sodium–air and sodium–sulfur batteriesBeilstein Journal of Nanotechnology, 2015
- A review of high energy density lithium–air battery technologyJournal of Applied Electrochemistry, 2013
- Challenges Facing Lithium Batteries and Electrical Double‐Layer CapacitorsAngewandte Chemie International Edition, 2012
- Discharge product morphology and increased charge performance of lithium–oxygen batteries with graphene nanosheet electrodes: the effect of sulphur dopingJournal of Materials Chemistry, 2012
- Nitrogen-doped graphene nanosheets as cathode materials with excellent electrocatalytic activity for high capacity lithium-oxygen batteriesElectrochemistry Communications, 2012
- Electrochemical performance of highly mesoporous nitrogen doped carbon cathode in lithium–oxygen batteriesJournal of Power Sources, 2011
- Oxygen reduction reaction catalyst on lithium/air battery discharge performanceJournal of Materials Chemistry, 2011
- A Critical Review of Li/Air BatteriesJournal of the Electrochemical Society, 2011
- Preparation of controlled porosity carbon aerogels for energy storage in rechargeable lithium oxygen batteriesElectrochimica Acta, 2009
- Preparation of mesocellular carbon foam and its application for lithium/oxygen batteryElectrochemistry Communications, 2009