Theoretical investigation of edge-modified zigzag graphene nanoribbons by scandium metal with pyridine-like defects: A potential hydrogen storage material

• Main Author: Mananghaya, Michael
• Format: text
• Published: Animo Repository 2014
• Subjects: Binding energy; Transition metals; Graphene; Density functionals; Pyridine; Chemical Engineering
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/2205; https://animorepository.dlsu.edu.ph/context/faculty_research/article/3204/type/native/viewcontent
• Institution: De La Salle University

Functionalization of zigzag graphene nanoribbon (ZGNR) segment containing 120 C atoms with pyridine (3NV-ZGNR) defects was investigated on the basis of density-functional theory (DFT) calculations, results show that edge-modified ZGNRs by Sc can adsorb multiple hydrogen molecules in a quasi-molecula...