کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1282980 1497616 2010 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hydrogen storage in Ca-decorated, B-substituted metal organic framework
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
پیش نمایش صفحه اول مقاله
Hydrogen storage in Ca-decorated, B-substituted metal organic framework
چکیده انگلیسی

The feasibility to store hydrogen in calcium-decorated metal organic frameworks (MOFs) is explored by using first-principles electronic structure calculations. We show that substitution of boron atoms into the benzene ring of the MOF linker substantially enhances the Ca binding energy to the linker as well as the H2 binding energy to Ca. The Kubas interaction between H2 molecules and Ca added in the MOF gives rise to a large number of bound H2's (8H2's per linker) with the binding energy of 20 kJ/mol, which makes the system suitable for reversible hydrogen storage under ambient conditions.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 35, Issue 1, January 2010, Pages 198–203
نویسندگان
, , , , , , ,