کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1561401 1513940 2013 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Effect of interlayer counterions on the structures of dry montmorillonites with Si4+/Al3+ substitution
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Effect of interlayer counterions on the structures of dry montmorillonites with Si4+/Al3+ substitution
چکیده انگلیسی

Density functional theory calculations were performed to study the intercalating behaviors of positively charged counterions in montmorillonites (MMTs) with Si4+/Al3+ substitution in their first internal layer. The substitution has great influence on the interaction between the counterions and the internal surface as well as on the MMT lattice structures. The intercalated counterions are characterized by their strong bonding with the six-oxygen-ring (SOR) on the substituted layer and with the O atoms on the opposite surface. The cations with smaller radii or higher charge have stronger interaction with the surface atoms. The inclusion of dispersion correction in the calculations leads to small changes to the lattice structures.

Figure optionsDownload as PowerPoint slideHighlights
• Si4+/Al3+ substitution enriches negative charge on internal surface.
• Counterion adsorption leads to considerable distortion to MMT structures.
• Counterions are trapped by six-oxygen-ring and bond with the O atoms.
• Strong bonding is formed for small-sized and/or highly charged cations.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 69, March 2013, Pages 95–99
نویسندگان
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