Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study
| العنوان: | Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study |
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| المؤلفون: | Jia Fu, Jianzhong Wu, Bryan M. Wong, Niranjan V. Ilawe, Shriram Ramanathan |
| المصدر: | The Journal of Physical Chemistry C. 120:27757-27767 |
| بيانات النشر: | American Chemical Society (ACS), 2016. |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | chemistry.chemical_classification, 010304 chemical physics, 02 engineering and technology, 021001 nanoscience & nanotechnology, Branching (polymer chemistry), 01 natural sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Ion, Electronegativity, chemistry.chemical_compound, General Energy, chemistry, Computational chemistry, Chemical physics, 0103 physical sciences, Ionic liquid, Chemical stability, Density functional theory, Physical and Theoretical Chemistry, Ionization energy, 0210 nano-technology, Alkyl |
| الوصف: | Using a variety of density functional theory (DFT) methods, we present a systematic computational screening effort to analyze the chemical and radiation stability for a large number of anions and cations that constitute room-temperature ionic liquids (RTILs). We compute various electronic properties such as the HOMO–LUMO gap, the ionization potential, and the electron affinities for a large library of ions (42 cations and 42 anions). The theoretical analysis provides the most comprehensive characterization of the chemical and radiation stability of individual ions in RTILs to date. Our calculations reveal that cation stability is closely related to constituent alkyl chain length and branching, whereas the anion stability is mostly dictated by ion size and electronegativity. Furthermore, these calculations show that the ωB97XD functional is the most internally consistent for predicting the chemical and radiation stability. These calculations establish a chemical stability database and a theoretical procedu... |
| تدمد: | 1932-7455 1932-7447 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::69d2b08aabfcf7c93e459ee7265f4497 https://doi.org/10.1021/acs.jpcc.6b08138 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi...........69d2b08aabfcf7c93e459ee7265f4497 |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 19327455 19327447 |
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