Hydrogen is seen as a highly promising sustainable energy source for the future, especially in applications like transportation. However, the challenge lies in finding efficient materials for its storage, particularly for vehicle fuel. Nanocones have emerged as a potential storage material for hydrogen. In this research, Using Density Functional Theory (DFT), hydrogen adsorption on Nidoped carbon nanocones (Ni-CNCs) and carbon nanocone sheets (Ni-CNCSs) with inclination angle 120° was examined. The functionalized Ni atom is found to be adsorbed on CNC and CNCS with an adsorption energy of -4.04 and -6.365 eV, respectively. The Ni- functionalized CNC and CNCS bind up to five and three molecules of hydrogen respectively. Where the adsorption energy of the complexes nH2-Ni-CNC (n=3:5) is -0.573, -0.428 and -0.343 eV, respectively and nH2-Ni-CNCS (n =2,3) is -0.478 and -0.210 eV, respectively. All of them are inside the Department of Energy domain (-0.2 to -0.6 eV). Gravimetric capabilities are estimated to be 5.05 wt% for CNC and 3.97 wt% for CNCS.
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