Ab Initio Study of Layered Double Hydroxides Containing Iron and Its Potential Use as Fertilizer

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• 作者：Pedro Ivo R. Moraes ; Sérgio R. Tavares ; Viviane S. Vaiss ; Alexandre A. Leitão
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：May 12, 2016
• 年：2016
• 卷：120
• 期：18
• 页码：9965-9974
• 全文大小：607K
• 年卷期：0
• ISSN：1932-7455

文摘

Mg–Fe layered double hydroxides had their electronic structures calculated by ab initio density-functional theory with GGA, GGA spin polarized, and GGA+U with periodic boundary conditions in order to study some of their properties, such as the anion release to use these compounds as fertilizers. The proposed fertilizer anions were HPO₄^2– and NO₃^–, and the anion release was investigated from anionic exchange reactions with CO₃^2–. We performed thermodynamic analyses in which the Gibbs energy, the enthalpy, and the entropy of these exchange reactions were calculated at 298.15 K. Also, charge difference plots were computed to study the interactions between the anions, the water molecules, and the hydrotalcite layers, and the projected density of states (pDOS) was also computed to compare the acidity and alkalinity sites for each structure.