Abstract
The adsorption of metal atoms on two-dimensional (2D) nanomaterials shows promising applications in many aspects. In this work, the adsorption performance of 30 metal atoms on 2D graphene-like BC3 and AlC3 nanosheets have been systematically studied by density functional theory calculations. We determined the optimal adsorption strength and adsorption sites of metal atoms and analyzed the electronic properties and magnetic of “M@BC3” and “M@AlC3”. The results indicate that the existence of B and Al atoms can effectively improve the adsorption capability of metal atoms, meanwhile, the adsorption of metal atoms significantly changes the electronic and magnetic properties of 2D BC3 and AlC3 nanosheets.
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