Title:    Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1-xMn2O4 spinel (0.000 < x < 0.375) - data

Citation
Ramogayana B, Santos Carballal D, Aparicio Sanchez P, et al.  (2019). Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1-xMn2O4 spinel (0.000 < x < 0.375) - data. Cardiff University. https://doi.org/10.17035/d.2019.0085116020

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2019

Coverage start date: 02/10/2019

Data format: .xlsx

Software Required: Microsoft Excel

DOI : 10.17035/d.2019.0085116020

DOI URL: http://doi.org/10.17035/d.2019.0085116020

Description

The ethylene carbonate (EC) adsorption on the spinel LiMn₂O₄ {001}, {011} and {111} surfaces has been studied using density functional theory (DFT) calculations. Spinel LiMn₂O₄ is a promising cathode material that has a 3D structure that allows the reversible Li⁺ diffusion during charge/discharge processes. This work involves studying the charge transfers from the major LiMn₂O₄ surfaces to the EC molecule and the effect of EC adsorption on the particle morphologies. The data described here are ASCII files containing the vibrational modes, charge transfers, particle morphologies of the adsorbed surfaces before and after adsorption. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).

Research results based upon these data are published at https://doi.org/10.1039/C9CP05658K