Direct comparison among the formation of terephthalate- and carbonate-intercalated Mg-Al-LDH: The influence of the high aluminum content

摘要: Abstract First principles calculations based on Density Functional Theory (DFT) were used to investigate the standard thermodynamic potentials and also structural electronic properties of terephthalate (TA) carbonate intercalated Layered Double Hydroxides (LDH) with molar ratios, x = Al3 +/Al3 + +Mg2 +, equal 0.25, 0.33 0.50. Herein we discuss how interlayer species formation LDH are influenced by layer charge. Mg-Al-CO3 high Al3 + content,x over 0.33, is hard be obtained synthetic methods in its pure phase, ratio desirable for several applications such as intercalation reactions obtainment mixed oxides better synergistic effects. This structure profile easily acquired use counterion than carbonate. The reason this behaviour was found competition among water molecules anions sites. dehydration process simulated excellent agreement experimental data showed important changes TA space.