کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9591094 1507007 2005 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A theoretical study on the location of Ni2+, Cu2+, Cr2+, Cd2+ and Pb2+ in zeolite Y
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A theoretical study on the location of Ni2+, Cu2+, Cr2+, Cd2+ and Pb2+ in zeolite Y
چکیده انگلیسی
A detailed location analysis of metal cations Ni2+, Cu2+, Cr2+, Cd2+ and Pb2+, in six-ring model clusters of zeolite Y structure is reported at the DFT B3LYP/Lanl2dz level of theory. It has been shown that Cu2+ ion gives the most (−2721.186 kJ/mol) while Pb2+ ion gives the least (−2191.246 kJ/mol) stable binding energies with the stable cluster complexes. The effect of the metal cations on the binding energies has been found in the order Pb2+
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 728, Issues 1–3, 2 September 2005, Pages 103-109
نویسندگان
, , ,