Authors:

Abstract

The continually increasing demand for lithium (Li) is predicted to soon exceed its availability, rendering it a geopolitically significant resource. Although seawater is considered one of the largest Li resources, the coexistence of Li ion (Li+) with chemically similar ions such as Na+ and K+ in seawater and its low concentration makes the Li+ extraction from this resource very challenging. Here, the chemical and morphological characterization of graphene traps for maximum lithium-ion capture was introduced by using a theoretical approach. The results illustrate the effect of the key parameters including interlayer spacing and length, surface charge, and functional group, and nanochannel morphology on Li+ selectivity, which results in the cavities with innovative intrinsic traps. These cavities benefit from cation-p interactions, the ability to control interlayer spacing based on the functional group, and a variable energy barrier. The improvements in Li+ selectivity in functionalized asymmetrical graphene nanochannels has been demonstrated, providing new insights for Li+ selective material design.