Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study
Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study
- June 14, 2026
- Posted by: Stem Skills Lab
Journal of Molecular Liquids · 2022 · Cited 40 times
Abdul Rajjak Shaikh, Sergio Posada-Pérez, Artur Brotons-Rufes, Jason J. Pajski, Vajiha, Gulshan Kumar, Ayesha Mateen, Albert Poater, Miquel Solà, Mohit Chawla, Luigi Cavallo
This study uses density functional theory and molecular dynamics to examine azole-based protic ionic liquids for selectively absorbing hydrogen sulphide (H₂S) and carbon dioxide (CO₂). It probes, at the molecular level, how these designable liquid salts capture each gas. Selective gas capture like this matters for cleaning natural gas and reducing emissions.
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