Abstract
Due to rapid depletion of fossil energy sources and increasing the environmental pollution through high fossil energy consumption, an alternative renewable and clean energy carrier as hydrogen is requested more investigations in order to get the optimal request by DOE. In this study, a deepest study on SiC nanocones is done including both of the geometrical and electronic properties of all possible five different disclination angles as a function of size using density functional (DFT) calculations at the B3LYP/6-31g level of theory. Then the hydrogen adsorption mechanism is investigated on three different sites: HS1 (above the first neighbor atom of the apex atoms), HS2 (above one atom of the apex atoms) and HS3 (above one atom far from the apex atoms). Our calculations show that the most candidate SiC nanocone structure for hydrogen storage is Si41N49H10-HS2-M1-Type 2 with disclination angle 300˚. In addition, our results indicate that the hydrogen adsorption induced the energy gap to decrease. Hence, these results indicate that the SiCNCs can be considered as a good candidate for hydrogen storage.
Highlights
Nanomaterials can find a great number of applications in modern-day technology, ranging from household to on-board satellite electronics
It is found that the surface reactivity is increased by hydrogenation and the highest surface reactivity is found to be 36.86 Debye for Si49N41H10-HS2 (M2) when the hydrogenation is applied on the silicon atom (Type 1), agreed with the previous experimental finding for the effect of curvature of nanotubes in increasing the hydrogen storage capacity of more than 7 wt %, with respect to normal sheet through the formation of reversible hydrogen bonds [48]
It can be reported that the energy gaps for mono-hydrogenated SiCNCs when the hydrogen atom is adsorbed on carbon atom are always smaller than the energy gaps for mono-hydrogenated SiNCs when the hydrogen atom is adsorbed on silicon atom and the energy gaps before adsorption hydrogen are larger than the energy gaps after adsorption hydrogen, in a good agreement with previous observations [27] [28] [29]
Summary
Nanomaterials can find a great number of applications in modern-day technology, ranging from household to on-board satellite electronics. Since the discovery of carbon nanotubes (CNTs) [7], owing to their extraordinary properties, researchers have. Carbon nanocones (CNCs) are one of these nanomaterials. Because CNCs have structures similar to those of the CNTs and have properties much like CNTs, they have attracted much attention in recent years [11] [12]. Little information on SiC nanocones SiCNCs is available [19]. This is unfortunate because it was proven that nanocones arrays for solar panels applications can be beneficial in terms of increased optical absorption coefficient [20]. Since space probes rely on photovoltaic power generation, solar panels based on SiCNCs arrays can be a valid alternative in terms of high-temperature, high-light intensity and high radiation conditions
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
