Supercell calculations of the geometry and lattice energy of α-glycine crystal

Xavier, Neubi Francisco; Silva, Antônio M. da; Bauerfeldt, Glauco F.

doi:10.1007/s00894-019-4124-2

Cited by 3 publications

(4 citation statements)

References 72 publications

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“…Lattice energy values of −138.74, −144.14, and −141.63 kJ mol –1 were obtained for α, β, and γ-glycine, respectively. In our previous work, calculations for the lattice energy for α-glycine have been performed in a cluster approach, with the best value (−64.22 kJ mol –1 ), obtained in a 2 × 1 × 2 supercell at the B3LYP-gCP-D3/def2-TZVPP level . Marom et al reported relative electronic energies values using the many-body dispersion correction (MBD), with best values obtained at the PBEh + MBD level: 0.96 and 1.50 kJ mol –1 , for the α and β phases, respectively, in relation to the γ-glycine electronic energy.…”

Section: Resultsmentioning

confidence: 99%

“…In our previous work, calculations for the lattice energy for α-glycine have been performed in a cluster approach, with the best value (−64.22 kJ mol −1 ), obtained in a 2 × 1 × 2 supercell at the B3LYP-gCP-D3/def2-TZVPP level. 66 Marom et al 27 reported relative electronic energies values using the many-body dispersion correction (MBD), with best values obtained at the PBEh + MBD level: 0.96 and 1.50 kJ mol −1 , for the α and β phases, respectively, in relation to the γ-glycine electronic energy. Thermal corrections have been included in the relative energies showing good results for the α − γ energy difference.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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What Rules the Relative Stability of α-, β-, and γ-Glycine Polymorphs?

Xavier

Silva

Bauerfeldt

2020

Crystal Growth & Design

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Theoretical calculations based on the density functional theory, using the PBE functional with the D3 dispersion correction under periodic boundary conditions, have been employed aiming to investigate the properties of α-, β-, and γ-glycine. Structural parameters have been predicted with a maximum error of 1.42% for lattice parameters and 2.53% for the unit-cell volume, for the α phase. Band structure calculations suggest the band gap values of 4.80, 5.01, and 5.23 eV for the α, β, and γ phases, respectively. Quasi-harmonic calculations have been performed and the Gibbs free energy function has been calculated in a wide range of temperature and pressures, suggesting the stability ordering γ > α > β, at room temperature, and the γ to α-glycine phase transition temperature of 442.55 K, at 1 bar, in agreement with the experimental findings. Moreover, a deviation from the experimental value of only 0.44 J mol–1 K–1 is observed for the predicted S(α→γ) at 298.15 K. Finally, calculated sublimation enthalpies of 140.58, 138.09, and 141.70 kJ mol–1 (α, β, and γ-glycine, respectively), at 298.15 K and 1 bar, have also shown good agreement with the experimental values.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

What Rules the Relative Stability of α-, β-, and γ-Glycine Polymorphs?

Xavier

Silva

Bauerfeldt

2020

Crystal Growth & Design

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“…The geometries of all model structures were fully optimised using the ωB97X-D3 functional in combination with the def2-TZVPP basis sets [38][39][40][41]. This method is applicable for a wide range of quantum chemical issues: atomic charges and chemical reactivity of organic and inorganic systems [42][43][44][45][46][47]. Previously, we have successfully applied the ωB97X-D3 functional for various calculations of closo-borate peculiarities: B-X (X = C, O, N, F) chemical bonding, non-covalent interactions, and molecular reactivity [35,48].…”

Section: Methodsmentioning

confidence: 99%

Theoretical Insight on the Formation Mechanism of a Trisubstituted Derivative of Closo-Decaborate Anion [B10H7O2CCH3(NCCH3)]0

et al. 2023

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A theoretical modelling of the interaction process between a protonated complex of carboxonium derivative [2,6-B10H8O2CCH3*Hfac]0 and acetonitrile molecule CH3CN was carried out. As a result of the process, a trisubstituted [B10H7O2CCH3(NCCH3)]0 derivative was formed. This reaction has an electrophile-induced nucleophilic substitution (EINS) mechanism. The main intermediates and transition states of the substitution process were established. As in the case of all previously investigated EINS processes, the key intermediate was an anion with a dihydrogen H2 fragment attached to one boron atom (B(H2) structure motif). The process of nucleophilic substitution can proceed on a different position of the cluster cage. The main potential pathways were assessed. It was established that substitution on the B4 position of the cluster cage was the most energetically favourable, and the [2,4,6-B10H7O2CCH3(NCCH3)]0 isomer was formed.

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“…Computation method. The theoretical calculation was performed using the CASTEP module of Material Studio [ 26 , 27 , 28 ]. A four-layer supercell of 2

2 with a vacuum layer thickness of 13 Å was used to simulate the surface of the catalyst.…”

Section: Methodsmentioning

confidence: 99%

Homogenous Cr and C Doped 3D Self-Supporting NiO Cellular Nanospheres for Hydrogen Evolution Reaction

Tan

Wang

et al. 2022

Materials

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Hydrogen evolution reaction (HER) is one promising technique to obtain high-purity hydrogen, therefore, exploiting inexpensive and high-efficiency HER electrocatalysts is a matter of cardinal significance under the background of achieving carbon neutrality. In this paper, a hydrothermal method was used to prepare the Cr-NiC2O4/NF (Ni foam) precursor. Then, the NiO-Cr-C/NF self-supporting HER catalyst was obtained by heating the precursor at 400 °C. The catalyst presents a 3D cellular nanospheres structure which was composed of 2D nanosheets. Microstructure characterization shows that Cr and C elements were successfully doped into NiO. The results of electrochemical measurements and density functional theory (DFT) calculations show that under the synergy of Cr and C, the conductivity of NiO was improved, and the Gibbs free energy of H* (∆GH*) value is optimized. As a result, in 1.0 M KOH solution the NiO-Cr-C/NF-3 (Ni:Cr = 7:3) HER catalyst exhibits an overpotential of 69 mV and a Tafel slope of 45 mV/dec when the current density is 10 mA·cm−2. Besides, after 20 h of chronopotentiometry, the catalytic activity is basically unchanged. It is demonstrated that C and Cr co-doping on the lattice of NiO prepared by a simple hydrothermal method and subsequent heat treatment to improve the catalytic activity and stability of the non-precious metal HER catalysts in an alkaline medium is facile and efficient.

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Supercell calculations of the geometry and lattice energy of α-glycine crystal

Cited by 3 publications

References 72 publications

What Rules the Relative Stability of α-, β-, and γ-Glycine Polymorphs?

What Rules the Relative Stability of α-, β-, and γ-Glycine Polymorphs?

Theoretical Insight on the Formation Mechanism of a Trisubstituted Derivative of Closo-Decaborate Anion [B10H7O2CCH3(NCCH3)]0

Homogenous Cr and C Doped 3D Self-Supporting NiO Cellular Nanospheres for Hydrogen Evolution Reaction

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