Stability and electronic properties of the adsorption of molecular hydrogen on metal-containing single-walled carbon nanotubes

• Main Author: Mananghaya, Michael
• Format: text
• Published: Animo Repository 2015
• Subjects: Carbon nanofibers; Binding energy; Scandium; Porphyrins; Density functionals; Chemical Engineering
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/2209; https://animorepository.dlsu.edu.ph/context/faculty_research/article/3208/type/native/viewcontent
• Institution: De La Salle University

The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4ND-CNxNT) that is decorated with transition metals was investigated based on density functional theory calculations. Results indicate that scandium shows an ideal reversible hydrogen binding capability with promising system-weight efficiency compared with other transition metals when functionalized with 4ND-CNxNT. The (Sc/4ND)10-CNxNT can store up to 50H2 molecules, corresponding to a maximum gravimetric density of 5.8 wt%. Detailed structural stability and electronic properties were reported as hydrogen molecules were absorbed. It takes about 0.16 eV/H2 to add one H2 molecule, which assures reversible storage of H2 molecules under ambient conditions.