Efficient and Reversible CO2 Capture by Lithium-functionalized Germanene Monolayer

2017/05/16 by Sadegh Mehdi Aghaei, M. M. Monshi, Aghaei, S. M. +5
Materials Science · Engineering · Chemical Engineering · #Graphene research and applications #Molecular Junctions and Nanostructures #Ammonia Synthesis and Nitrogen Reduction

paper · pdf · doi:10.48550/arxiv.1705.05801

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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