@misc{10481/77665,
year = {2022},
month = {10},
url = {https://hdl.handle.net/10481/77665},
abstract = {Layered double hydroxides (LDHs) are important components in
terrestrial and extra-terrestrial environments. The presence of iron in these minerals
provides them a wide potential application in environmental and materials sciences. In
this work, the role of Fe in the crystallographic properties of LDHs M2+:M3+ 2:1 with
Mg:(Fe,Al), Mg:Fe, Zn:(Fe,Al), and Zn:Fe is investigated by means of quantum
mechanical calculations based on the density functional theory (DFT). Several relative
proportions of Fe are studied. The cation ordering of these LDHs has been explored,
finding useful insights for experimental synthetic paths of these minerals. The a and b
cell parameters increase with the iron concentration. Some diffraction lines at high
angle decrease in angle and increase in intensity with the increasing iron concentration.
All of them agree with the experimental results. The iron substitutions tend to
aggregate.},
organization = {EU Framework Programme Horizon 2020	CA17120},
organization = {Spanish Andalusian project	P18-RT-3786},
organization = {Consejo Superior de Investigaciones Cientificas},
organization = {Ministry of Science and Innovation, Spain (MICINN)
Spanish Government	FJC2018-035820-I},
publisher = {American Chemical Society},
keywords = {DFT},
keywords = {LDH},
keywords = {Cation ordering},
keywords = {Quantum mechanics},
keywords = {Crystal structure},
title = {Effect of Iron Isomorphic Substitution in Mg:Al and Zn:Al-Layered Double-Hydroxide Structures by Means of First Principle Calculations},
doi = {10.1021/acsearthspacechem.2c00205},
author = {Pimentel, Carlos and Hernández Laguna, Alfonso and Sainz Díaz, Claro Ignacio},
}