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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers

Cited 26 times inthomson ciCited 21 times inthomson ci
Title
Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers
Author
Cha, JanghwanLim, SeokhoChoi, Cheol HoCha, Moon-HyunPark, Noejung
Keywords
Binding energetics; Correlated wave functions; Density functional theory calculations; Dihydrogen; Dihydrogen adsorption; Exchange-correlation potential; H2 molecule; Storage capacity
Issue Date
2009-11
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW LETTERS, v.103, no.21, pp. -
Abstract
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 H2 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.
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DOI
10.1103/PhysRevLett.103.216102
ISSN
0031-9007
Appears in Collections:
PHY_Journal Papers
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