Results in Surfaces and Interfaces 2023
Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach
Abdul Rajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, Jason J. Pajski, Sadain Zafar, Raisul Awal Mahmood, Muhammad Usman Khan, Albert Poater, Mohit Chawla, Luigi Cavallo
This study combines static (density functional theory) and dynamic (molecular dynamics) computational methods to examine amino-acid ionic liquids as catalysts for capturing CO₂. It probes how these designable liquid salts bind and convert carbon dioxide at the molecular level. The aim is more efficient materials for carbon capture as part of emissions-reduction efforts.
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Abdul Rajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, Jason J. Pajski, Sadain Zafar, Raisul Awal Mahmood, Muhammad Usman Khan, Albert Poater, Mohit Chawla, Luigi Cavallo (2023) Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach. Results in Surfaces and Interfaces. https://doi.org/10.1016/j.rsurfi.2023.100175
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