Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers
- 3 August 2010
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 82 (7)
- https://doi.org/10.1103/physrevb.82.073401
Abstract
Accurately calculating nonclassical metal- (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 Møller-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 . This validates the predictions using these methods. DOI: http://dx.doi.org/10.1103/PhysRevB.82.073401 © 2010 The American Physical Society
Keywords
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