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 Pimentel, Carlos Pérez de la Luz, Alexander Hernández Laguna, Alfonso Sainz Díaz, Claro Ignacio DFT Quantum Espresso CASTEP Cation ordering LDH Vibrational properties 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-C22-P and PCIN-2017-098, and the Andalusian funding project P18-RT3786 for financial support. C.P. acknowledges a Juan de la Cierva-Formacion postdoctoral contract (ref. FJC2018-035820-I) from the Spanish Ministry of Science. A.P.L. thanks to Secretaria de Educacion, Ciencia, Tecnologia e Innovacion (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. 2022-06-10T08:47:17Z 2022-06-10T08:47:17Z 2022-04-11 journal article 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] http://hdl.handle.net/10481/75416 10.1016/j.clay.2022.106496 eng info:eu-repo/grantAgreement/EC/H2020/CA17120 http://creativecommons.org/licenses/by-nc-nd/3.0/es/ open access Atribución-NoComercial-SinDerivadas 3.0 España Elsevier