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First principles calculations based on Density Functional Theory (DFT) were used to investigate the standard thermodynamic potentials and also structural and electronic properties of terephthalate (TA) and carbonate intercalated Layered Double Hydroxides (LDH) with molar ratios, x = Al3+/Al3+ +Mg2+, equal to 0.25, 0.33 and 0.50. Herein we discuss how the interlayer species and formation of the LDH...
We used first principles calculations based on Density-Functional Theory to investigate the structural and electronic properties of Mg–Al-TA (TA=terephthalate anion) layered double hydroxides for the relations x=NAl/(NAl+NMg) equal to 1/4, 1/3 and 1/2. Value of x=1/2 is unusual in the literature due to the so-called cation avoidance rule; notwithstanding, some experimental results have demonstrated...
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