Tailoring Li adsorption on graphene

Molecular adsorption on graphene.

Current studies addressing the engineering of charge carrier concentration and the electronic band gap in epitaxial graphene using molecular adsorbates are reviewed. The focus here is on interactions between the graphene surface and the adsorbed molecules, including small gas molecules (H(2)O, H(2), O(2), CO, NO(2), NO, and NH(3)), aromatic, and non-aromatic molecules (F4-TCNQ, PTCDA, TPA, Na-N...

Li atom adsorption on graphene with various defects for large-capacity Li ion batteries: First-principles calculations

Adsorption and diffusion of Li with S on pristine and defected graphene.

Li-S batteries are the promising high energy density alternative to current rechargeable battery technologies, particularly since it has been shown that the use of graphene, nanotubes and other nanostructured carbons in the cathode can improve the cyclability. We explore the microscopic interactions between LinS and graphene and diffusion of Li ions through pristine and defected graphene in the...

DFT Calculation for Adatom Adsorption on Graphene

Understanding adsorption of hydrogen atoms on graphene.

Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based periodic density functional theory. A 5 x 5 surface unit cell has been adopted to study single and multiple adsorptions of H atoms. Binding and barrier energies for sequential sticking have been computed for a number of configuration...