Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Roy Benedek Project Name: MnO2_interfaces Division: CSE Project title: Dynamical simulation of structure and reactions at alpha-MnO2-electrolyte interfaces Associated funding: Grand Challenge LDRD on Li-air battery development; EFRC: Center for Electrical Energy Storage – Tailored Interfaces Other Systems: Science: Li-air batteries are presently under intense investigation to determine whether the tantalizing prospect they offer of high capacities and high energy densities can be realized in practice. A major obstacles is the large over-voltages required for the charge step (delithiation) reactions, for example, the oxidation of lithium peroxide, to obtain lithium ions, oxygen gas, etc. The rare-event simulations performed in this work are intended to reveal atomic scale mechanisms as well as activation energies that determine the kinetics of the charge step, in the presence of electrolytes, such as 1NM3, under experimental investigation. Project description: During the charge step of Li-air battery operation, both Li-ion desorption and oxygen molecule dissolution from lithium peroxide at the cathode are thought to occur. In general, the activation energies for these processes depend on the structure of the lithium peroxide, and interactions of the dissolving species with the (organic) electrolyte, and are poorly known. Constrained first principles MD simulations will be performed in this work to understand better the atomic-scale processes that occur during the charge step, and to estimate the relevant activation energies. In work described in the Progress Report for this project, simulations were performed to equilibrate a non-crystalline lithium peroxide cluster embedded into a 1NM3 solvent bath. We take this system to be representative of the fully discharged state of the battery for the chosen solvent, and is the reference state from which we address Li-ion desorption and oxygen-molecule dissolution fro m Li peroxide. Simulations will be performed for both salted and unsalted electrolyte solvents. Our intention is to simulate the charge process for at least two different solvents, 1NM3, and tetraglyme, both of which are known experimentally to be relatively stable during battery cycling. Another issue that we would like to explore is the possible catalytic role of nanoporous gold, which has received recent experimental attention Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Thank You, The LCRC Accounts System