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;
كليدواژه :
circumtrindene , Hydrogen storage , Binding energy , BSSE , Carbon nanostructure
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
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.
