Calcium-Decorated Carbon Nanotubes for High-Capacity Hydrogen Storage
By Hoonkyung Lee, J. Ihm, Marvin L. Cohen, Steven G. Louie. 2009
159 citations recorded by the source corpus.
Using first-principles calculations, we perform a search for high-capacity hydrogen storage media based on individually dispersed calcium atoms on doped or defective carbon nanotubes. We find that up to six H2 molecules can bind to a Ca atom each with a desirable binding energy of ~0.2 eV/H2. The hybridization of the empty Ca 3d states with the H2 sigma states contributes to the H2 binding, and Ca clustering is suppressed by preferential binding of Ca atoms to doped boron and defect sites dispersed on carbon nanotubes. We also show that individual Ca-decorated B-doped CNTs with a concentration of ~6 at. % B doping can reach the gravimetric capacity of ~5 wt % hydrogen.
Subfields: Electrical and Electronic Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/29c596a274ce90311d20a5fac9a3e43b67f8ed98
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Electrical and Electronic Engineering
In Materials Chemistry
Citations in the corpus
- Functionalized graphene materials for hydrogen storage (2020, background): “On the contrary, experimental evaluation has shown Ca metal aggregation on graphene layers [110].”