Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers

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Accurately calculating nonclassical metal-H(2) (dihydrogen) binding is crucial to the modeling of hydrogen sorbents as an important part of the hydrogen-based vehicle programs. We have performed highly accurate calculations using the Moller-Plesset second-order perturbation theory and coupled cluster theory with single, double, and perturbative triple excitations for the dihydrogen binding on four representative systems that cover a wide range of sorbent materials previously proposed for high-capacity room-temperature storage. Comparison with nine widely used density functional theory exchange-correlation functionals reveals that the Perdew-Burke-Ernzerhof and PW91 results are accurate to within a few hundredths of an eV/H(2). This validates the predictions using these methods.
Publisher
AMER PHYSICAL SOC
Issue Date
2010-08
Language
English
Article Type
Article
Keywords

BASIS-SET CONVERGENCE; HYDROGEN STORAGE; ENERGY; THERMOCHEMISTRY; APPROXIMATION; BENCHMARK; EXCHANGE; SURFACE

Citation

PHYSICAL REVIEW B, v.82, no.7

ISSN
1098-0121
DOI
10.1103/PhysRevB.82.073401
URI
http://hdl.handle.net/10203/97843
Appears in Collection
NT-Journal Papers(저널논문)
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