کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9566875 | 1503716 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio comparative study of montmorillonite structural models
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
Montmorillonite is one of the most commonly used 2:1 phyllosilicates. A characteristic feature of the smectites is a high degree of structural disorder leading to a high dispersity of the cation exchange capacity (CEC). The electrostatic interactions due to the CEC are important in a lot of industrial processes. We examine the electrostatic properties of Otay type montmorillonite as a function of the octahedral configuration. We have chosen two models of cis-vacant sites and two models of trans-vacant sites. A plane-wave density functional theory has been used to optimize the atomic positions and perform a Mulliken population analysis. The results of the hydrogen position and the electrostatic charges of the different layers are presented. From these results, the trans-vacant configuration shows a higher hydrophilic character than the cis-vacant configuration.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 242, Issues 1â2, 31 March 2005, Pages 21-28
Journal: Applied Surface Science - Volume 242, Issues 1â2, 31 March 2005, Pages 21-28
نویسندگان
B. Minisini, F. Tsobnang,