SiC Nanotubes:  A Novel Material for Hydrogen Storage

• Published in: Nano letters 2006-08, Vol.6 (8), p.1581-1583
• Main Authors: Mpourmpakis, Giannis, Froudakis, George E, Lithoxoos, George P, Samios, Jannis
• Format: Article
• Language: English
• Subjects: Carbon Compounds, Inorganic - chemistry; Computer Simulation; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Cross-disciplinary physics: materials science; rheology; Drug Storage - methods; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic transport phenomena in thin films and low-dimensional structures; Energy-Generating Resources; Exact sciences and technology; Hydrogen - chemistry; Hydrogen - isolation & purification; Materials science; Models, Chemical; Models, Molecular; Models, Statistical; Monte Carlo Method; Nanoscale materials and structures: fabrication and characterization; Nanotubes; Nanotubes - chemistry; Nanotubes - ultrastructure; Other topics in nanoscale materials and structures; Particle Size; Physics; Silicon Compounds - chemistry
• ISSN: 1530-6984; 1530-6992
• DOI: 10.1021/nl0603911

A multiscale theoretical approach is used for the investigation of hydrogen storage in silicon−carbon nanotubes (SiCNTs). First, ab initio calculations at the density functional level of theory (DFT) showed an increase of 20% in the binding energy of H2 in SiCNTs compared with pure carbon nanotubes (CNTs). This is explained by the alternative charges that exist in the SiCNT walls. Second, classical Monte Carlo simulation of nanotube bundles showed an even larger increase of the storage capacity in SiCNTs, especially in low temperature and high-pressure conditions. Our results verify in both theoretical levels that SiCNTs seem to be more suitable materials for hydrogen storage than pure CNTs.