کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
8046446 1519037 2018 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Direct comparison among the formation of terephthalate- and carbonate-intercalated Mg-Al-LDH: The influence of the high aluminum content
موضوعات مرتبط
مهندسی و علوم پایه علوم زمین و سیارات ژئوشیمی و پترولوژی
پیش نمایش صفحه اول مقاله
Direct comparison among the formation of terephthalate- and carbonate-intercalated Mg-Al-LDH: The influence of the high aluminum content
چکیده انگلیسی
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 are influenced by the layer charge. Mg-Al-CO3 with high Al3 + content,x over 0.33, is hard to be obtained by synthetic methods in its pure phase, and LDH with high molar ratio is desirable for several applications such as intercalation reactions and obtainment of mixed oxides with better synergistic effects. This structure profile is easily to be acquired by the use of terephthalate as counterion than carbonate. The reason for this behaviour was found to be the competition among water molecules and anions for the interlayer sites. The dehydration process was simulated with excellent agreement with experimental data and showed important structural changes of TA in the interlayer space.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Clay Science - Volume 151, January 2018, Pages 194-200
نویسندگان
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