Ruthenium decorated single walled carbon nanotube for molecular hydrogen storage: A first-principle study
- Verdinelli, Valeria
- Juan, Alfredo
- German, Estefania
DOIAbstract
Molecular hydrogen storage on Ruthenium (Ru) decorated single-walled carbon nanotube (SWCNT) has been studied by using spin-polarized density functional theory (DFT). When a Ru atom is adsorbed on SWCNT, the Bader analysis reveals that Ru transfers a charge of 0.44e to SWCNT. Accordingly, Ru acts as adsorption center for H2 molecules; thus, it can hold up to four H2 molecules with an adsorption energy (Eads) of 0.93 eV/H2. A uniform addition of Ru atoms on SWCNT shows that this nanomaterial can adsorb up to five Ru without clustering. Each Ru atom of 5Ru-decorated SWCNT system can bind up to four H2 molecules involving an Eads of 0.83 eV/H2. After H2 molecules adsorption, Ru atoms shifted from a near hollow site to a bridge site. Moreover, ...
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