Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: MBM_CEES2 Title: Modeling Battery Materials CEES2 Description: In the second phase of this project we will perform theoretical work based on density functional theory using “VASP”, to investigate the effect of dopants on the electronic structure of low index surfaces of LiMn2O4, such as (100), (110) and the reconstructed (111). The goal from this work is to establish a correlation between the electronic structure of the doped surfaces and their stability with respect to Mn dissolution. Several dopants, concentrations and distributions will be considered. A second part of this work will also focus on the interaction of these surfaces with specific probe molecules that will be used to establish trends with respect to surface stability and Mn dissolution. Total energy calculations will be performed for different LiMn2O4 surfaces and compositions, in which Mn will be substituted with other candidate transition metals such as Ni, Co, Al, and Ti. This will require total energy calculations of surfaces (slab geometry) as well as corresponding surface compositions (surface segregation). A second focus will be on investigation of the effect of the dopants on the surface electronic and reactivity properties of LMO and doped LMO (LMM’O). Two different probe molecules (NH3, HCL) will be used on two low-index LMO and LMM’O surfaces. Several configurations of these molecules will be needed to establish the lowest energy conformations. Current: undetermined amount Justification: Ab-initio MD as well as DFT calculations were optimized on Fusion/Blues. Requested: 150000 A specific reason has been given: The allowed allocation was not enough to accomplish the described project above. We would like to ask for an extra 150000 before the next cycle, to be able to continue the work. Thank you, This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System