Doping effects of Co on exo-hydrogenated narrow single-walled carbon nanotubes

Density functional theory (DFT) calculations with the generalized gradient approximation (GGA) were employed for a systematic study of electronic structure and morphologic characteristics of bare and exo-hydrogenated Co-doped single walled carbon nanotubes (CNTs). Two internally and one externally doping configurations for the cobalt adatoms were investigated. Binding energies, bond lengths and angles, under full and half converge of the adsorbed hydrogen atoms were calculated for both cases. Effect of hybridization between the Co-3d and the H-s orbitals showed that the exo-hydrogenated CNTs with full and half coverage cases would be stable in the internally doped Co atom systems; whereas, the stability of the hydrogenated systems under externally doped Co adatom was not trivial. In general, for the externally Co-doping, the Co atoms can act as additional adsorbents so the amount of total adsorbed hydrogens could be varied substantially; whereas, for the internally Co-doping the nature of the exo-hydrogenation (being atomic or molecular) shows nanotube's chirality dependent. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.