Journal
PHYSICAL REVIEW LETTERS
Volume 103, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.103.216102
Keywords
-
Categories
Funding
- Ministry of Science and Technology of Korea
- National Research Foundation of Korea [과06A1102, 과06B1508, 23-2009-09-002-00] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
Ask authors/readers for more resources
We investigate the mechanism of dihydrogen adsorption onto Ca cation centers, which has been the significant focus of recent research for hydrogen storage. We particularly concentrate on reliability of commonly used density-functional theories, in comparison with correlated wave function theories. It is shown that, irrespective of the chosen exchange-correlation potentials, density-functional theories result in unphysical binding of H-2 molecules onto Ca1+ system. This suggests that several previous publications could contain a serious overestimation of storage capacity at least in part of their results.
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