Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3197006
Keywords
charge exchange; density functional theory; fullerene compounds; hydrogen neutral molecules; hydrogen storage; lanthanum compounds
Funding
- DOE [DE-FG02-03ER46091]
- NSF-FRG [DMR-0606485]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0906025] Funding Source: National Science Foundation
Ask authors/readers for more resources
Within first-principles density functional theory, we explore the feasibility of using metallofullerenes as efficient hydrogen storage media. In particular, we systematically investigate the interaction between hydrogen molecules and La encapsulated all-carbon fullerenes, C(n) (20 < n < 82), focusing on the role of transferred charges between the metal atoms and fullerenes on the affinity of hydrogen molecules to the metallofullerenes. Our calculations show that three electrons are transferred from La atom to fullerene cages, while the induced charges are mostly screened by the fullerene cages. We find the local enhancement of molecular hydrogen affinity to the fullerenes to be sensitively dependent on the local bonding properties, rather than on the global charging effects.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available