Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers
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- Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers
- Cha, Janghwan; Lim, Seokho; Choi, Cheol Ho; Cha, Moon-Hyun; Park, Noejung
- Binding energetics; Correlated wave functions; Density functional theory calculations; Dihydrogen; Dihydrogen adsorption; Exchange-correlation potential; H2 molecule; Storage capacity
- Issue Date
- AMER PHYSICAL SOC
- PHYSICAL REVIEW LETTERS, v.103, no.21, pp. -
- 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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