An Ab-initio competitive study of adsorption mechanism of lightest alkali and halide elements towards the AlC - Monolayer

The first-principles density functional theory calculations are performed for investigating the structural, electronic and adsorption properties of aluminum carbide monolayer (ALC-ML). The lighter most elements from alkali and halide group are selected as adsorbents owing to their unique modulating electronic and optical properties. Both elements lithium (Li+) and fluorine (F−) get adsorbed on the AlC-ML via physisorption and chemisorption process respectively. The metallic nature of AlC-ML does not get altered after the adsorption of both elements. The calculated adsorption energy for lithium and fluorine ions shows that the AlC-ML is more favorable towards fluorine ion adsorption than the alkali counterpart.