Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals

• Main Author: Mananghaya, Michael R.
• Format: text
• Published: Animo Repository 2015
• Subjects: Binding energy; Porphyrins; Density functionals; Transition metals; Chemical Engineering
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/2210; https://animorepository.dlsu.edu.ph/context/faculty_research/article/3209/type/native/viewcontent
• Institution: De La Salle University

A systematic study of the most stable configurations, calculation of the corresponding binding and free energies of functionalized 3d transition metals (TMs) on (10,0) Single Walled Carbon Nanotube (SWCNT) doped with porphyrin-like nitrogen defects (4ND-CNxNT) using spin-polarized density functional...