Using first principles density functional theory simulations, we have observed that the scandium decorated C24 fullerene can adsorb up to six hydrogen molecules with an average adsorption energy of −0.35 eV per H2 and desorption temperature 451 K. The gravimetric wt% for system is 13.02%, which sufficiently higher than Department Energy, United States demand. Electronic structure, orbital inter...

By employing the state-of-the-art density functional theory, we report hydrogen storage capability of yttrium decorated C$_{24}$ fullerene. Single Y atom attached on fullerene can reversibly adsorb a maximum number 6 H$_2$ molecules with average adsorption energy -0.37 eV and desorption temperature 477 K, suitable for fuel cell applications. The gravimetric weight content is 8.84 %, which excee...

The ring-collapse mechanism of C24 (D6d) has been analyzed using semiempirical AM1 and B3LYP/cc-pVDZ methods. Based on the ring-stacking/circumscribing model, two precursors are selected. Transition states and intermediates are located and energetics are computed. Before the stacking begins, the precursor and belt reach a suitable relative orientation accompanied by the release of a large amoun...

The structural and electronic properties of C24-2nBn Nn and M@ C24-2nBn Nn (M= alkaline and earth alkaline metals; n=3 and 6) molecules are studied using the Density Functional Theory (DFT). It was found that the most interaction is in M@ C24-2nBn Nn complexes (M=Be, Mg; n=3 and 6). The negative nucleus-independent chemical shifts confirm that C24-2nBn Nn (n=3 and 6) cages exhibit aromatic char...

This study was carried out for remediation of drill cutting soil from two oil field sites in Kurdistan Region Iraq. nanotechnology implemented. Heavy metal (Pb, Cd, Cr, Ni and petroleum hydrocarbons (C8-C24, C24-C40, TPH) were analyzed before after soil. The experiment designed. results indicate that the concentration heavy metals (Ni, Cd Cr) within normal range except Pb. result showed removal...