Abstract
We have investigated the stability of calcium adsorbates on carbon nanotubes and defective graphene using first-principles calculations. For ultranarrow carbon nanotubes, we find that the effect of chirality is more important to the adsorption as compared to the diameter (D). The binding energy for a calcium atom absorbed on the (5,0) tube is about 1.4 eV higher than that on the (3,3) tube. We also find that calcium atoms on the octagon defect of graphene are also stable. The binding energies of calcium adsorbates on narrow tubes (3.2 <D <5.6) and defective graphene are high, which indicates that the calcium monolayer should be stable without clustering. The results show that every calcium atom can uptake four to five H2 and the hydrogen storage can reach 9 wt%. © 2009 The American Physical Society.
| Original language | English |
|---|---|
| Article number | 75431 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 79 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - 18 Feb 2009 |
Publisher's Copyright Statement
- COPYRIGHT TERMS OF DEPOSITED FINAL PUBLISHED VERSION FILE: Yang, X., Zhang, R. Q., & Ni, J. (2009). Stable calcium adsorbates on carbon nanostructures: Applications for high-capacity hydrogen storage. Physical Review B - Condensed Matter and Materials Physics, 79(7), [75431]. https://doi.org/10.1103/PhysRevB.79.075431. The copyright of this article is owned by American Physical Society.
