Density functional theory calculations of the metal-doped carbon nanostructures as hydrogen storage systems under electric fields: A review

Abstract

This review covers structural, electronic, and hydrogen storage properties of carbon-based materials with doped metals under electric fields with different orientations and intensities, which are determined by density functional theory (DFT) simulations. The special application case is considered in investigating variations of electronic structures, binding, and hydrogen storage properties. External fields that are often met in practical applications lead to changes of the above properties.

Theoretical Study of Hydrogen Adsorption on Ru-Decorated (8,0) Single-Walled Carbon Nanotube

“…However, theoretical studies have shown that TM-doped CNTs improve H 2 adsorption. − Yildirim et al found that Ti atoms uniformly coated on nanotube surface could adsorb ∼8 wt % of H 2 . They also report that SWCNT (12,0) doped with TM atoms such as V and Sc bound up five H 2 molecules .…”