First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed on pristine germanene, a significant improvement on its adsorption energy is found by utilizing Li-functionalized germanene as the adsorbent. However, the moderate adsorption energy at high CO2 coverage predicts an easy release step. More excitingly, the structure of Li-functionalized germanene can be fully recovered after removal of CO2 gas molecules. Our results suggest that Li-functionalized germanene show promise for CO2 sensing and capture with a storage capacity of 12.57 mol/kg.
@article{arxiv.1705.05801,
title = {Efficient and Reversible CO2 Capture by Lithium-functionalized Germanene Monolayer},
author = {S. M. Aghaei and M. M. Monshi and I. Torres and I. Calizo},
journal= {arXiv preprint arXiv:1705.05801},
year = {2017}
}