DFT study of B substitution on the hydrogen storage properties of pt-modified conical cup-stacked carbon nanotube

Abstract

The conical cup-stacked carbon nanotubes (CSCNTs) are stacked by individual conical graphene layers (CGL) with a large number of active C atoms on their walls, making them an effective hydrogen storage material. In this paper, the structural properties of the loaded Pt atom and its hydrogen storage properties were investigated using density functional theory (DFT) with and without substitution of B atoms on the edges of the CGL. It was found that the loaded Pt atoms could adsorb 3 H2 and up to 7 H2 without replacing the C atoms with B atoms as well as replacing the C atoms at the edges of the CGL with B atoms at different positions, respectively. Therefore, we conclude that the position of the substituted B atom at the edge of the CGL has an important effect on the position of the loaded Pt atom and its hydrogen adsorption and storage properties.