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arXiv · 1705.05801

Efficient and Reversible CO2 Capture by Lithium-functionalized Germanene Monolayer

S. M. Aghaei·M. M. Monshi·I. Torres·I. Calizo
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Abstract

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.

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S. M. Aghaei, M. M. Monshi, I. Torres, I. Calizo. 2017-05-16. Efficient and Reversible CO2 Capture by Lithium-functionalized Germanene Monolayer. https://arxiv.org/abs/1705.05801

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