Calcium‐Decorated, Hydroxylated Single‐Walled Carbon Nanotubes for Hydrogen Storage: A First‐Principles Study

Abstract

Soaking up the H2: Hydroxylated single-walled carbon nanotubes can be a promising candidate for high-capacity hydrogen storage material since the binding energy of the Ca atom on the hydroxyl group is larger than the bulk cohesive energy of Ca, suppressing the undesirable cluster formation of Ca atoms. Each Ca atom adsorbed on the hydroxyl group can bind up to seven H2 molecules (see picture).