Comment on “Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers”

Ohk, Youhwa; Kim, Yong Hyun; Jung, Yousung

doi:10.1103/physrevlett.104.179601

Cited by 18 publications

(20 citation statements)

References 5 publications

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“…17 The mCD procedure [Eq. (8)] is carried out in the original GTO basis, and the resulting Cholesky vectors are then transformed to the orthogonalized basis.…”

Section: Implementation Of Cholesky Decomposition In Afqmcmentioning

confidence: 99%

Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets

Purwanto

Krakauer

Virgus

et al. 2011

The Journal of Chemical Physics

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Weak H(2) physisorption energies present a significant challenge to even the best correlated theoretical many-body methods. We use the phaseless auxiliary-field quantum Monte Carlo method to accurately predict the binding energy of Ca(+)-4H(2). Attention has recently focused on this model chemistry to test the reliability of electronic structure methods for H(2) binding on dispersed alkaline earth metal centers. A modified Cholesky decomposition is implemented to realize the Hubbard-Stratonovich transformation efficiently with large Gaussian basis sets. We employ the largest correlation-consistent Gaussian type basis sets available, up to cc-pCV5Z for Ca, to accurately extrapolate to the complete basis limit. The calculated potential energy curve exhibits binding with a double-well structure.

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“…17 The mCD procedure [Eq. (8)] is carried out in the original GTO basis, and the resulting Cholesky vectors are then transformed to the orthogonalized basis.…”

Section: Implementation Of Cholesky Decomposition In Afqmcmentioning

confidence: 99%

Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets

Purwanto

Krakauer

Virgus

et al. 2011

The Journal of Chemical Physics

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“…The inaccuracy in the calculation of hydrogen binding to Ca + centers for hydrogen storage has previously been reported by Cha et al28 The binding of hydrogen to Ca + is independent of the exchange‐correlation functional. The inadequate description of the 6‐311+G** basis set is lacking the proper polarization, which caused the inaccuracy, as reported in the work by Ohk et al29 By using a large enough basis with MP2 to produce the binding energies provides results that are similar to those with PBE approximation. In order to have reliable values for the binding energies, and to avoid the underestimation of GGA and overestimation of LDA, we used the van der Waals correction throughout this work.…”

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confidence: 99%

Metal‐Functionalized Silicene for Efficient Hydrogen Storage

2013

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First-principles calculations based on density functional theory are used to investigate the electronic structure along with the stability, bonding mechanism, band gap, and charge transfer of metal-functionalized silicene to envisage its hydrogen-storage capacity. Various metal atoms including Li, Na, K, Be, Mg, and Ca are doped into the most stable configuration of silicene. The corresponding binding energies and charge-transfer mechanisms are discussed from the perspective of hydrogen-storage compatibility. The Li and Na metal dopants are found to be ideally suitable, not only for strong metal-to-substrate binding and uniform distribution over the substrate, but also for the high-capacity storage of hydrogen. The stabilities of both Li- and Na-functionalized silicene are also confirmed through molecular dynamics simulations. It is found that both of the alkali metals, Li(+) and Na(+), can adsorb five hydrogen molecules, attaining reasonably high storage capacities of 7.75 and 6.9 wt %, respectively, with average adsorption energies within the range suitable for practical hydrogen-storage applications.

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“…We employed projector-augmented wave (PAW) potentials and Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional [24], and selectively included the van der Waals (vdW) correction [25], as implemented in the Vienna Ab initio Simulation Package (VASP) [26]. It has been known that the ad hoc combination of PBE and vdW correction works well for vdW systems, whereas PBE alone does for Kubas systems at certain accuracy [27][28][29]. The (8×8) graphene supercell with a 20-Å vacuum space, the (3×3×1) mesh for the k-points integration, and the energy cutoff of 400 eV were used.…”

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confidence: 99%

Finite-Temperature Hydrogen Adsorption and Desorption Thermodynamics Driven by Soft Vibration Modes

et al. 2013

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Comment on “Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers”

Cited by 18 publications

References 5 publications

Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets

Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets

Metal‐Functionalized Silicene for Efficient Hydrogen Storage

Finite-Temperature Hydrogen Adsorption and Desorption Thermodynamics Driven by Soft Vibration Modes

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