Applications of Nanomaterials

Abstract

Hydrogen is seen as a highly promising sustainable energy source for the future, especially inapplications like transportation. However, the challenge lies in finding efficient materials for itsstorage, particularly for vehicle fuel. Nanocones have emerged as a potential storage material forhydrogen. In this research, Using Density Functional Theory (DFT), hydrogen adsorption on Nidopedcarbon nanocones (Ni-CNCs) and carbon nanocone sheets (Ni-CNCSs) with inclinationangle 120° was examined. The functionalized Ni atom is found to be adsorbed on CNC andCNCS with an adsorption energy of -4.04 and -6.365 eV, respectively. The Ni- functionalizedCNC and CNCS bind up to five and three molecules of hydrogen respectively. Where theadsorption 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 areinside the Department of Energy domain (-0.2 to -0.6 eV). Gravimetric capabilities are estimatedto be 5.05 wt% for CNC and 3.97 wt% for CNCS.