Dataset "Data of Interaction of supported ionic liquid phases onto nanoparticles: A Density Functional Study"

Published: 29-07-2020| Version 1 | DOI: 10.17632/zr3vf3bxpk.1
Contributors:
Kerry Jeffry Wrighton-Araneda,
Cristian Valdebenito,
Gabriel Abarca,
Diego Cortés-Arriagada

Description

This data set correspond to raw and secondary data for Data in Brief publication "Data of Interaction of supported ionic liquids phases onto copper nanoparticles: A Density Functional Theory study". This data is relative to a recent publication (DOI: 10.1016/j.molliq.2020.113089) where the authors study theoretical and experimentally the interaction between supported ionic liquids and copper nanoparticles. The aim of this works is explain the interaction mode, the energy decomposition analysis, the thermodynamic contributions using molecular, physical, and chemical descriptors. The raw data include theoretical and experimental information including relevant output files, correlation tables, plots, and figures. The data of Atoms in molecules analyses are a text file but information about the procedure to obtain the data using the instructions are included in the *aim file. On the other side, theoretical data as correlations data, fragmental charges calculations, thermodynamic-decomposition analysis, and thermodynamic functions for the adsorption modelling is presented in excel format. Finally, the Energy decomposition analysis and the XPS spectra are presented for Origin program. These files permit to observe plot design, data treatment to plot, among others. All these files allow to the reader observe the constant employed, formulas, the correlation analysis and fine details to process the experimental and computational data.

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