Accurate Prediction of Ionic Liquid Density-of-States from Low-Cost Calculations
Article
Fogarty, R. M., Matthews, R. P., Hunt, P. A. and Lovelock, K. R. J. 2025. Accurate Prediction of Ionic Liquid Density-of-States from Low-Cost Calculations. Physical Chemistry Chemical Physics. 27 (17), pp. 9068-9075. https://doi.org/10.1039/D5CP00214A
Authors | Fogarty, R. M., Matthews, R. P., Hunt, P. A. and Lovelock, K. R. J. |
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Abstract | The electronic structure of ionic liquids (ILs) is a key factor in their chemical reactivity. Experimental techniques provide insight into IL electronic structure (e.g. X-ray photoelectron spectroscopy, XPS), but are impractical for screening large numbers of potential ILs. Computational screening offers an alternative approach, but current ab initio calculation methods (ion-pairs or large calculations with periodic boundaries) are not suitable for screening. We establish that a simple and computationally low-cost method, lone-ions evaluated at the B3LYP-D3(BJ)/6-311+G(d,p) level employing a generalised solvation model SMD (Solvation Model based on Density), captures IL liquid-phase density-of-states (DoS) with good accuracy by validating against XPS data for a wide range of ILs. The additivity of the results from individual lone-ion calculations provides a significant advantage, enabling predictions of the DoS for a large number of ILs and delivering a significant step towards the computational screening of ILs for many applications. |
Journal | Physical Chemistry Chemical Physics |
Journal citation | 27 (17), pp. 9068-9075 |
ISSN | 1463-9084 |
Year | 2025 |
Publisher | Royal Society of Chemistry |
Accepted author manuscript | License File Access Level Anyone |
Publisher's version | License File Access Level Anyone |
Digital Object Identifier (DOI) | https://doi.org/10.1039/D5CP00214A |
Publication dates | |
Online | 21 Mar 2025 |
Publication process dates | |
Deposited | 04 Apr 2025 |
Accepted | 19 Mar 2025 |
Copyright holder | © 2025 The Authors |
https://repository.uel.ac.uk/item/8z4w3
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Publisher's version
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License: CC BY 4.0 | ||
File access level: Anyone |
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