Effects of the cation ordering in Mg:Al and Zn:Al layered double hydroxides on crystallographic and spectroscopical properties by means of first principles calculations
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AuteurPimentel, Carlos; Pérez de la Luz, Alexander; Hernández Laguna, Alfonso; Sainz Díaz, Claro Ignacio
DFTQuantum EspressoCASTEPCation orderingLDHVibrational properties
Carlos Pimentel... [et al.]. Effects of the cation ordering in Mg:Al and Zn:Al layered double hydroxides on crystallographic and spectroscopical properties by means of first principles calculations, Applied Clay Science, Volume 223, 2022, 106496, ISSN 0169-1317, [https://doi.org/10.1016/j.clay.2022.106496]
PatrocinadorEU Framework Programme Horizon 2020 CA17120; Spanish funding projects FIS2016-77692-C22-P PCIN-2017-098; Andalusian funding project P18-RT3786; Juan de la Cierva-Formacion postdoctoral contract from the Spanish Ministry of Science FJC2018-035820-I; Secretaria de Educacion, Ciencia, Tecnologia e Innovacion (SECTEI) of the Mexico City
Layered double hydroxides (LDH) are interesting materials due to their high absorption and catalytic properties. Their applications in environment, agriculture and pharmaceutical fields are becoming widely important. The interlayer and intralayer cation ordering on layered double hydroxides of Mg:Al 2:1 and Zn:Al 2:1 are studied by means of different ordering models at Density Functional Theory level. The cation ordering in LDH is interesting for monitoring the synthesis of these solids and for the applications of LDH, however it is difficult to determine experimentally. We have explored several ordering arrangements of the cation distribution in Mg:Al 2:1 and Zn: Al 2:1 LDH and the effect of these cation arrangements on some crystallographic and spectroscopic properties.