Journal of Molecular Liquids 2022
Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study
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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Cite this paper
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 (2022) Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study. Journal of Molecular Liquids. https://doi.org/10.1016/j.molliq.2022.120558
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