2015
DOI: 10.1063/1.4913570
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Theoretical investigations on the layer-anion interaction in Mg–Al layered double hydroxides: Influence of the anion nature and layer composition

Abstract: The influence of the anion nature and layer composition on the anion-layer interaction in Mg-Al layered double hydroxides (LDHs) is investigated using density functional theory. Changes in the strength of the anion-layer interaction are assessed calculating the potential energy surface (PES) associated to the interlayer anion (OH(-)/Cl(-)) in Mg-Al-OH and Mg-Al-Cl LDHs. The layer composition is varied changing the divalent to trivalent cation proportion (R). Mg-Al-OH is thus investigated with R = 2, 3, 3.5 and… Show more

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Cited by 7 publications
(34 citation statements)
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“…The distortion of the α and β lattice parameters provokes the sliding of consecutive layers containing the hydroxyl groups with respect to a vector normal to the (001) plane, thus resembling a 3 R layer stacking, a structure that is believed to be the predominant one in LDH experimental samples. Lattice parameters of the optimized bulk structures are given in Table ; interlayer anions are located in the energetically more favorable interlayer positions that were found after an exhaustive sampling that was previously reported …”
Section: Models and Computational Methodsmentioning
confidence: 84%
See 1 more Smart Citation
“…The distortion of the α and β lattice parameters provokes the sliding of consecutive layers containing the hydroxyl groups with respect to a vector normal to the (001) plane, thus resembling a 3 R layer stacking, a structure that is believed to be the predominant one in LDH experimental samples. Lattice parameters of the optimized bulk structures are given in Table ; interlayer anions are located in the energetically more favorable interlayer positions that were found after an exhaustive sampling that was previously reported …”
Section: Models and Computational Methodsmentioning
confidence: 84%
“…19−28 Moreover, PBE is used in this work to be able to compare with the previous results obtained by some of us and reported elsewhere on the anion−layer interactions in bulk MgAl-OH. 27,28 The projector-augmented wave 29,30 method is used together with a plane-wave basis set, as implemented in the VASP code version 5.4.1. 31−34 Calculations are performed with a plane-wave cutoff energy of 650 eV as well as 4 × 4 × 4 and 4 × 4 × 1 Monkhorst−Pack k-point meshes for sampling the bulk and surface Brillouin zones, respectively.…”
Section: Models and Computational Methodsmentioning
confidence: 99%
“…The PES associated with the interlaminar anion in MgGa–OH, ZnAl–OH, and ZnGa–OH with R = 3 is calculated using DFT in its Kohn–Sham formulation and periodic boundary conditions. We have used the Perdew–Burke–Ernzerhof (PBE) approximation to the exchange-correlation functional, plane waves as basis set, and the projector augmented waves method as implemented in the VASP code. , PBE has been successfully used by several groups to investigate the structure and dynamical properties of LDH materials. , Moreover, we use PBE to be able to compare the MgGa–OH, ZnAl–OH, and ZnGa–OH PES against those for MgAl–OH and MgAl–Cl, which were already calculated with PBE and reported elsewhere . Calculations have been performed with a cutoff of 650 eV and a k -point mesh of 3 × 3 × 3 for sampling the first Brillouin zone.…”
Section: Methodsmentioning
confidence: 99%
“…Having shown that the free energy penalty of transition is greatly enhanced when the histidine is protonated, we then assessed to what extent the short hydrogen bond is itself influenced by the protonation state of H12. The crudest way of estimating H-bond strength is via the length of the bond between the hydrogen and hydrogen bond donor R(D-H) 14 . As shown in Table 1, the R(D-H) distances in the KDEL-bound state are all longer than that in the Apo state, suggesting a stronger hydrogen bond in the KDEL-bound state compared with the Apo state.…”
Section: Resultsmentioning
confidence: 99%