Evaluation of the hydrogen adsorption onto Li and Li+ decorated circumtrindene (C36H12): A theoretical study
作者： Adel Reisi-Vanani , Zahra Shabani
DOI: 10.1016/J.IJHYDENE.2017.07.080
关键词: Adsorption 、 Computational chemistry 、 Chemistry 、 Natural bond orbital 、 Crystallography 、 Interaction energy 、 Molecule 、 Carbon 、 Binding energy 、 Hydrogen adsorption 、 Center (category theory)
摘要: Abstract Circumtrindene as a π-bowl shaped carbon structure decorated by Li and + examined for H 2 adsorption using M06-2X/6-311++G(d,p)//B3LYP/GEN level of theory. All polygons, bonds various types, in concave convex sides, were to find the best location . ZPE BSSE-corrected interaction energy values calculated connection or circumtrindene C 36 12 -C Better understanding properties achieved DOS, PDOS, OPDOS diagrams NBO analysis. Results showed that complexes, side has more binding than ones Also, , when was center polygon 6-2 side, highest obtained. For adsorption, complexes contain face have energy, equal 15.72 16.29 kcal mol −1 respectively. Binding indicated onto all positions are chemisorptions, but connections not so strong molecules.
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