Al-decorated carbon nanotube as the molecular hydrogen storage medium

Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: Ab initio study

“…As a dopant, Aluminum atom has been used toward doping process of graphene for diverse principles [20][21][22][23][24][25][26][27][28][29]. Characteristically, doping of Al into graphene transforms the electron density allotment in around of the doped atom.…”

An Overview of the Recent Progress in Modifications of Carbon Nanotubes for Hydrogen Adsorption

“…The critical angle decreases with the increase of CNT length, while it increases with the increase of hydrogen number and temperature. Furthermore, bending CNTs as well leads to the change of the binding energy between hydrogen and CNTs by changing the curvature of CNTs, thus affecting the hydrogen adsorption capacity of CNTs [102]. Influences of other external factors on the hydrogen adsorption performance of CNTs have been reported in detail in work [13].…”

Hydrogen Storage on Li Coated BC3 Honeycomb Sheet

“…If the binding energy is lower than its cohesive energy, the Li atoms will tend to aggregate and form clusters on the surface of the BC 3 system, which will reduce the hydrogen storage capacity, significantly. [47] Consequently, we calculated the binding energies of BC 3 [48,49] the long distance of Li-Li and the coulomb repulsion between the Li atoms prevent metal Li atoms from aggregation on the BC 3 honeycomb sheet. Also, according to Dixit et al [4] investigation, we calculated the E is 0.11eV and it is positive, the clustering is favored.…”