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

Supplementary data to this article can be found online at https://doi.org/10.1016/j.clay.2022.106496.The authors would like to acknowledge the contribution of the European COST Action CA17120 supported by the EU Framework Programme Horizon 2020, and thank the Computational Center of CSIC and Supercomputing Center Alhambra of UGR for the high-performance computing services, and Spanish funding projects FIS2016-77692-C2-2-P and PCIN-2017-098, and the Andalusian funding project P18-RT-3786 for financial support. C.P. acknowledges a Juan de la Cierva-Formación postdoctoral contract (ref. FJC2018-035820-I) from the Spanish Ministry of Science. A.P.L. thanks to Secretaría de Educación, Ciencia, Tecnología e Innovación (SECTEI) of the Mexico City for the scholarship for the postdoctoral stay.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.European COST Action CA17120 supported by the EU Framework Programme Horizon 2020FIS2016-77692-C2- 2-PPCIN-2017-098P18-RT- 3786Juan de la Cierva-Formación postdoctoral contract (ref. FJC2018-035820-I) from the Spanish Ministry of ScienceSecretaría de Educación, Ciencia,Tecnología e Innovación (SECTEI) of the Mexico Cit