شماره ركورد كنفرانس
3834
عنوان مقاله
Effect of Li and Li+ decorating in circumtrindene (C36H12) frame toward hydrogen adsorption: A theoretical study
پديدآورندگان
Reisi-Vanani Adel Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran , Shabani Zahra z.shabani72@yahoo.com Institute of Nanosciences and Nanotechnology, University of Kashan, Kashan, Iran;
تعداد صفحه
3
كليدواژه
circumtrindene , Hydrogen storage , Binding energy , BSSE , Carbon nanostructure
سال انتشار
1395
عنوان كنفرانس
نوزدهمين سمينار شيمي فيزيك ايران
زبان مدرك
انگليسي
چكيده فارسي
The hydrogen adsorption on circumtrindene that decorated with Li and Li+ (in various sites) have been investigated by using DFT calculations based GEN functional employing 6-31G(d) and LANL2DZ basis sets. All structures optimized and electronic energy of all systems refined by M06-2X/6-311++G(d,p) level of theory. Decorating of circumtrindene by Li and Li+ on two faces and various sites were done and binding energy (BE) of H2 molecule to decorated circumtrindene was calculated. Results showed that for both Li and Li+ with C36H12, convex face has more BE than the concave face. Also, decorating with Li and Li+ enhances the binding energy of circumtrindene and H2 molecule and so it is an ideal hydrogen storage nanostructure at ambient conditions.
كشور
ايران
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