Importance of dispersion in density functional calculations of cesium chloride and its related halides

Zhang, Feiwu; Gale, Julian D.; Uberuaga, Blas P.; Stanek, C. R.; Marks, Nigel A.

doi:10.1103/physrevb.88.054112

Cited by 34 publications

(46 citation statements)

References 51 publications

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“…The inner electrons were represented by the projector-augmented wave (PAW) pseudopotentials considering also non-spherical contributions from the gradient corrections [55]. All the calculations include the long-range dispersion correction approach by Grimme [56,57], which is an improvement on pure DFT when considering large polarizable atoms [58][59][60][61][62][63]. We included a self-consistent aqueous implicit solvation model [64,65].…”

Section: Methodsmentioning

confidence: 99%

Hydrogen Generation from Additive-Free Formic Acid Decomposition Under Mild Conditions by Pd/C: Experimental and DFT Studies

et al. 2018

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Safe and efficient hydrogen generation and storage has received much attention in recent years. Herein, a commercial 5 wt% Pd/C catalyst has been investigated for the catalytic, additive-free decomposition of formic acid at mild conditions, and the experimental parameters affecting the process systematically have been investigated and optimised. The 5 wt% Pd/C catalyst exhibited a remarkable 99.9% H 2 selectivity and a high catalytic activity (TOF = 1136 h −1 ) at 30 °C toward the selective dehydrogenation of formic acid to H 2 and CO 2 . The present commercial catalyst demonstrates to be a promising candidate for the efficient in-situ hydrogen generation at mild conditions possibiliting practical applications of formic acid systems on fuel cells. Finally DFT studies have been carried out to provide insights into the reactivity and decomposition of formic acid along with the two-reaction pathways on the Pd (111) surface.

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Section: Methodsmentioning

confidence: 99%

Hydrogen Generation from Additive-Free Formic Acid Decomposition Under Mild Conditions by Pd/C: Experimental and DFT Studies

et al. 2018

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“…The nature of the dispersion interactions is significantly different for ionic solids and metals compared to molecular systems, because the electronic structure and polarizability differs significantly from typical covalent bonds. The electron cloud around a cation is considerably smaller than for the corresponding neutral atom, which results in a C 6 coefficient that is about an order of magnitude lower than the atomic coefficient 12, 14 . For metals, the situation is even more complex.…”

Section: Introductionmentioning

confidence: 97%

Density functional theory with modified dispersion correction for metals applied to molecular adsorption on Pt(111)

Andersson

2016

Phys. Chem. Chem. Phys.

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We have performed density functional theory calculations using our modified DFT-D2 dispersion correction for metals to investigate adsorption of a range of molecules on Pt(111). The agreement between our calculations and experimental adsorption energies ranging from 0 to 3 eV was excellent with a mean absolute deviation of 0.19 eV and a maximum deviation of 0.37 eV. Our results show that the DFT-D2 semiempirical dispersion correction can provide accurate results also for describing adsorption on metals, provided that relevant physical properties of the system are taken into account, such as shorter ranged dispersion because of screening by the conducting electrons and a lower polarizability of the core electrons in metals compared to isolated atoms.

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“…The method has been successfully applied to various materials in which the dispersive interactions are important. One good example is the recent work on cesium halides by Zhang et al 14 , where the DFT+D2 formalism gives both an improved agreement between the optimised and experimental crystal structures and a correct prediction of the ground-state phases.…”

Section: Introductionmentioning

confidence: 99%

Ag–Ag dispersive interaction and physical properties ofAg3Co(CN)6

2014

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We report a density functional theory (DFT) study of Ag 3 Co(CN) 6 , a material noted for its colossal positive and negative thermal expansion, and its giant negative linear compressibility. Here we explicitly include the dispersive interaction within the DFT calculation, and find that it is essential to reproduce the ground state, the high-pressure phase, and the phonons of this material; and hence essential to understand this material's remarkable physical properties. New exotic properties are predicted. These include heat enhancement of the negative linear compressibility, a large reduction in the coefficient of thermal expansion on compression with change of sign of the mode Grüneisen parameters under pressure, and large softening of the material on heating. Our results suggest that these are associated with the weak Ag. . .Ag dispersive interactions acting with an efficient hinging mechanism in the framework structure.

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Importance of dispersion in density functional calculations of cesium chloride and its related halides

Cited by 34 publications

References 51 publications

Hydrogen Generation from Additive-Free Formic Acid Decomposition Under Mild Conditions by Pd/C: Experimental and DFT Studies

Hydrogen Generation from Additive-Free Formic Acid Decomposition Under Mild Conditions by Pd/C: Experimental and DFT Studies

Density functional theory with modified dispersion correction for metals applied to molecular adsorption on Pt(111)

Ag–Ag dispersive interaction and physical properties ofAg3Co(CN)6

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