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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio comparative study of montmorillonite structural models
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 1–2, 31 March 2005, Pages 21-28
نویسندگان
, ,