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


Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

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

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



Keywords

Density functional theory, Spinels, Surface Chemistry

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Last updated on 2020-10-07 at 14:40