DOAJ Open Access 2020

Data of interaction of supported ionic liquids phases onto copper nanoparticles: A density functional theory study

Kerry Wrighton-Araneda Cristián Valdebenito Gabriel Abarca Diego Cortés-Arriagada

Abstrak

This work contains data on the computational, structural, and electronic characterization of supported ionic liquids phases anchored to copper nanoparticles using Density Functional theory calculations. The data supplement the paper “Interaction of supported ionic liquids phases onto copper nanoparticles: A Density Functional Theory study” [1], based on the adsorption of ionic liquid onto a Cu nanoparticle is analyzed from a chemical and physical point of view. The chemical analysis is based on Atoms in Molecule theory (AIM) and allows us to differentiate the chemical binding nature between ionic liquid and copper nanoparticle. On the other hand, the energy decomposition analysis based on absolutely localized molecular orbital (ALMO-EDA) describes the physical contributions that govern the interaction between ionic liquid and the copper nanoparticles. Herein, detailed and extended information in the synthesis and computational characterization are presented.

Topik & Kata Kunci

Computer applications to medicine. Medical informatics Science (General)

Penulis (4)

Kerry Wrighton-Araneda

Cristián Valdebenito

Gabriel Abarca

Diego Cortés-Arriagada

Format Sitasi

APA MLA BibTeX

Wrighton-Araneda, K., Valdebenito, C., Abarca, G., Cortés-Arriagada, D. (2020). Data of interaction of supported ionic liquids phases onto copper nanoparticles: A density functional theory study. https://doi.org/10.1016/j.dib.2020.106562

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Informasi Jurnal

Tahun Terbit: 2020
Sumber Database: DOAJ
DOI: 10.1016/j.dib.2020.106562
Akses: Open Access ✓