DFT study of H_2 adsorption on Pd-decorated single walled carbon nanotubes with G-vacancies

摘要

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 H_2 adsorption on carbon surfaces. In this work we performed density functional theory studies of H_2 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 H_2 adsorption also occurs preferentially on C-defective sites.