Hydrogen Storage in Yttrium-Decorated Single Walled Carbon Nanotube

Abstract

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.