Carbon dioxide, CO2, capture by room-temperature ionic liquids (RTILs) is a vivid research area featuring both accomplishments and frustrations. This work employs the PM7-MD method to simulate adsorption of CO2 by 1,3-dimethylimidazolium thiocyanate at 300 K. The obtained result evidences that the thiocyanate anion plays a key role in gas capture, whereas the impact of the 1,3-dimethylimidazolium cation is mediocre. Decomposition of the computed wave function on the individual molecular orbitals confirms that CO2-SCN binding extends beyond just expected electrostatic interactions in the ion-molecular system and involves partial sharing of valence orbitals.
@article{arxiv.1409.2105,
title = {The Thiocyanate Anion is a Primary Driver of Carbon Dioxide Capture by Ionic Liquids},
author = {Vitaly Chaban},
journal= {arXiv preprint arXiv:1409.2105},
year = {2015}
}