How Density Functional Theory Surface Energies May Explain the Morphology of Particles, Nanosheets, and Conversion Films Based on Layered Double Hydroxides
authors Galvao, TLP; Neves, CS; Zheludkevich, ML; Gomes, JRB; Tedim, J; Ferreira, MGS
nationality International
journal JOURNAL OF PHYSICAL CHEMISTRY C
keywords ACTIVE CORROSION PROTECTION; HYDROTALCITE-LIKE COMPOUNDS; OXYGEN EVOLUTION CATALYSIS; FORMATION MECHANISM; LDH; ALUMINUM; NANOCONTAINERS; INSIGHTS; COMBINATION; EXFOLIATION
abstract Conversion films based on layered double hydroxides constitute an important and environmentally friendly technology for the corrosion protection of aeronautical structures. Unfortunately, the morphology of layered double hydroxide (LDH) conversion films is still not well understood. In the present work, the structure and driving forces behind the morphology of zinc aluminum LDH conversion films on aluminum alloy 2024 (AA2024) are explained from the perspective of molecular modeling. Since LDH particles are the core structures of LDH conversion films, the first step in this work was to understand the relation between structure and morphology of the particles themselves and the single-layer nanosheets that constitute them. Results regarding LDH's crystallites, particles, and conversion films obtained using X-ray diffraction (XRD), dynamic light scattering (DLS), scanning electron microscopy (SEM), and atomic force microscopy (AFM) are interpreted using periodic model density functional theory (DFT) calculations. On the basis of the understanding of the formation of LDH particles and their exfoliation to obtain single-layer nanosheets, for the first time, LDH conversion films have been modeled using periodic model DFT. The results point to a preferential orientation of the cationic layers perpendicular to the surface, thus explaining the film morphology (SEM and AFM) and providing a rational for their crystallization process.
publisher AMER CHEMICAL SOC
issn 1932-7447
year published 2017
volume 121
issue 4
beginning page 2211
ending page 2220
digital object identifier (doi) 10.1021/acs.jpcc.6b10860
web of science category Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
subject category Chemistry; Science & Technology - Other Topics; Materials Science
unique article identifier WOS:000393443200021
  ciceco authors
  impact metrics
times cited (wos core): 1
journal impact factor (jcr 2016): 4.536
5 year journal impact factor (jcr 2016): 4.796
category normalized journal impact factor percentile (jcr 2016): 78.450
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