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

Dyfyniad
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


Hawliau Mynediad: Darperir Data dan drwydded Creative Commons Attribution (CC BY 4.0)
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2019
Dyddiad dechrau creu'r data: 02.10.2019
Fformat y data: .xlsx
Meddalwedd ofynnol: Microsoft Excel
DOI: 10.17035/d.2019.0085116020

Disgrifiad

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



Allweddeiriau

Density functional theory, Spinels, Surface Chemistry

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2020-10-07 am 14:40