کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5386570 1505032 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Adsorption of NO in Li-exchanged zeolite A. A density functional theory study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Adsorption of NO in Li-exchanged zeolite A. A density functional theory study
چکیده انگلیسی

Density functional theory (DFT) calculations were applied for the modeling of the adsorption sites of nitric oxide in Li+ exchanged zeolite A previously studied experimentally. Two model clusters, a 6T six-membered ring, and a 3T fragment of an octagonal structure were examined. The obtained results showed that the geometry of the formed [Li-NO]+ complex depended on the coordination of the exchangeable cation with the oxygen atoms of the zeolite framework. Calculated anisotropy of the g-factor and the magnetic parameters of 14N and 7Li are in the range of experimental values observed for those types of complexes.

Density functional theory (DFT) calculations were applied for the modeling of the adsorption sites of nitric oxide in Li+ exchanged zeolite A, previously studied experimentally. The obtained results showed that the geometry of the formed [Li-NO]+ complex depended on the coordination of the exchangeable cation by the oxygen atoms of the zeolite framework. The [Li-NO]+ complex at the hexagonal window has a bent structure similar to that experimentally observed for [Na-NO]+. Calculated magnetic parameters are in the range of experimental values observed for those types of complexes.130

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 490, Issues 4–6, 26 April 2010, Pages 205-209
نویسندگان
, ,