DFT study of H2 adsorption on Pd-decorated single walled carbon nanotubes with C-vacancies

Carbon nanotubes are considered important materials for hydrogen storage. Although the C–H interaction is very weak at room temperature, the incorporation of highly dispersed Pd nanoparticles increases the H₂ adsorption on carbon surfaces. In this work we performed density functional theory studies of H₂ adsorption on single walled carbon nanotubes (SWCNTs) with C-vacancies and a Pd decoration. We used the VASP and SIESTA codes. Our calculations show that Pd adsorption is favored on the C-vacancies of the (5,5) SWCNT, while H₂ adsorption also occurs preferentially on C-defective sites.