A DFT Study of Hydrogen Adsorption on Ln@B16N16 Fullerene-Like Nanocage (Ln: La, Gd and Lu)

作者：Esrafili Mehdi D^*; Chashmniam Saeed; Alizadeh Vahideh

来源：Fullerenes, Nanotubes, and Carbon Nanostructures, 2014, 22(10): 928-937.

DOI：10.1080/1536383X.2012.749459

• Nanocage
• encapsulation
• lanthanides
• hydrogen adsorption
• DFT

We report the interaction of a hydrogen atom with encapsulated Ln@B16N16 nanocages (Ln:La, Gd and Lu) by using first-principles calculations. We found that both pristine and hydogenated B16N16 nanocages can be exothermically encapsulated with Ln atoms. Our results indicate that the evaluated stability energies of Ln@B16N16 are slightly high (-6.87 to -6.93 au) and increase in the order Lu > Gd > La. Based on B3LYP/ECP/6-311G** calculations, it is revealed that electron density of adsorbing atoms plays a critical role in the hydrogen adsorption on the Ln@B16N16. The hydrogen atom is thermodynamically feasible on the top of both the B and N atoms of the cages with adsorption energies from -91.45 to -95.11 kcal/mol and from -6.29 to -19.83 kcal/mol, respectively. Moreover, it is found that the H adsorption on the B/N atom of Ln@B16N16 significantly affects the electronic structure of the nanocage.

• 出版日期2014-11-26