Evaluation of the hydrogen adsorption onto Li and Liþ decorated circumtrindene (C۳۶H۱۲): A theoretical study

چکیده مقاله

Circumtrindene as a p-bowl shaped carbon structure decorated by Li and Liþ and examined for H2 adsorption using M06-2X/6-311þþG(d,p)//B3LYP/GEN level of theory. All polygons, bonds and various carbon types, in concave and convex sides, were examined to find the best location for Li and Liþ. ZPE and BSSE-corrected interaction energy values were calculated for connection of Li or Liþ to circumtrindene and for connection of H2 to Lie C36H12 or Liþ-C36H12. Better understanding of the adsorption properties were achieved by DOS, PDOS, OPDOS diagrams and NBO analysis. Results showed that in LieC36H12 and Liþ- C36H12 complexes, the concave side has more binding energy than the convex ones and Liþ- C36H12 has more binding energy than LieC36H12. Also, for LieC36H12, when Li was in center polygon and concave side and for Liþ-C36H12, when Liþ was in 6-2 polygon and convex side, the highest interaction energy were obtained. For H2 adsorption, the complexes contain Li and Liþ in center polygon and concave face have the highest binding energy, equal to 15.72 and 16.29 kcal mol1, respectively. Binding energy values indicated that adsorption of Li or Liþ onto C36H12 and adsorption of H2 onto LieC36H12 or Liþ-C36H12 in all positions are chemisorptions, but the connections are not so strong for H2 molecules.