Adsorption and migration of a single lithium on TPH‐graphene nanoribbon: a DFT approach

Density functional theory calculations are performed to study the adsorption and migration behavior of a lithium (Li) atom on tetra-penta-hepta (TPH)-graphene nanoribbon (GNR). The unit cell of the TPH-GNR consists of three different polygons: tetragon, pentagon, and heptagon. The non-hexagonal polygon sites strengthen the Li adsorption, and the tetragon site shows the strongest adsorption. The Li atom can migrate on the nanoribbon with a low energy barrier of 0.40 eV through pentagon and heptagon, but a high energy barrier of 0.89 eV through tetragon.