Hydrogen storage performance of pristine C ۳N۳

The hydrogen storage performance of a lithium-free pristine monolayer of C ۳N۳ achieving a weight percentage of ۱۶.۱۳% is notable. This monolayer has the capacity to house up to ۱۵ hydrogen molecules with an average binding energy of ۰.۲۵۱ eV. Specifically, ۱۴ hydrogen molecules adhere to the upper and lower regions of the monolayer, each linking to seven others, while the final hydrogen molecule is confined within the hollow area of the monolayer. Bond and charge analyses have been executed to offer a more comprehensive comprehension of the adsorption of H ۲ molecules. The investigation delves into the porous structure of C ۳N۳ for hydrogen storage, characterized by a hexagonal arrangement of nitrogen and carbon elements. This monolayer demonstrates the ability to adsorb ۱۵ hydrogen molecules with an average binding energy of ۰.۲۵۱ eV. Among these molecules, seven attach to the top and bottom of the porous monolayer, with one remaining ensnared within the corresponding hollow. The analysis of bond lengths exposes the elongation of adsorbed hydrogen molecules in comparison to their isolated counterparts. Additionally, the charge analysis underscores the non-neutral attributes of the hydrogen molecules relative to their isolated state. The research on the porous structure of C ۳N۳ reveals intriguing insights into its potential for hydrogen storage applications. By arranging nitrogen and carbon elements in a hexagonal pattern, this monolayer not only adsorbs hydrogen molecules effectively but also exhibits unique characteristics upon analysis.

کلیدواژه ها:

Hydrogen storage ، Monolayer ، C ۳N۳