Hydrogen Storage in Yttrium-Decorated Single Walled Carbon Nanotube

• Published in: Journal of physical chemistry. C 2012-10, Vol.116 (42), p.22502-22508
• Main Authors: Chakraborty, Brahmananda, Modak, P, Banerjee, S
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals; Exact sciences and technology; Low-dimensional structures (superlattices, quantum well structures, multilayers): structure, and nonelectronic properties; Materials science; Nanoscale materials and structures: fabrication and characterization; Nanotubes; Physics; Solid surfaces and solid-solid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp3036296

Applying first principles electronic structure calculations and molecular dynamics (MD) simulations we have studied the structural stability, hydrogen adsorption capability and hydrogen desorption kinetics of Y-decorated single walled carbon nanotube (SWCNT). We have predicted that a single Y atom attached on SWCNT can physisorb up to six hydrogen molecules which is not reported so far. Our MD simulations with four Y atoms placed at the alternate hexagons of SWCNT showed no clustering effect of Y atoms at room temperature and also we found that the system is stable even at higher temperature (700 K). For the first time we showed that 100% desorption at comparatively lower temperature can be achieved in a transition metal-decorated SWCNT system. Therefore the Y-decorated SWCNT has the potential to become a promising hydrogen storage device.