Aluminum-silver nanoalloys supported on a nitrogen-doped edge of bilayer graphite as thermal engineering device for H2 storage

Molecular dynamics simulations suggest that doping nitrogen in the edges of bilayer graphite as a support material near room temperature significantly enhances hydrogen storage on aluminum nanoparticles compared to silver nanoparticles. This finding underscores aluminum's potential for industrial hydrogen storage applications. Hydrogen storage on aluminum and silver nanoparticles, and aluminum-silver nanoalloys supported on bilayer graphite (BG) and nitrogen-doped bilayer graphite edges (NDBGE) exhibits a diminishing trend with increasing temperature. Particularly noteworthy is the observation that higher concentrations of aluminum doping in silver-aluminum nanoalloys, when supported on NDBGE, lead to a decrease in hydrogen storage across various temperatures. Using NDBGE as a supporting material leads to a substantial increase in hydrogen storage on aluminum-silver nanoalloy surfaces, achieved through thermal engineering within the temperature range: 300 K to 350 K. Here, the combination of thermal engineering and nitrogen doping in bilayer graphite edges provides a viable approach to engineer larger aluminum nanoparticles, aligning with international standards criteria such as those set by the United States Department of Energy (SUSDOE) for hydrogen storage. Bilayer graphite, when utilized as a support for aluminum metals, facilitates thermal engineering across a broad temperature range, aligning with SUSDOE's objectives. Concerning the diffusion coefficient of hydrogen, there is no consistent trend observed as a function of temperature for aluminum and silver nanoparticles supported on NDBGE. However, in the case of silver-aluminum nanoalloys supported on NDBGE, hydrogen diffusion increases with temperature. The general trend for hydrogen diffusion on aluminum surfaces versus temperature agrees with available experimental data. Current simulation results predicting a decrease in hydrogen adsorption on aluminum surfaces with increasing temperature also confirm available experimental findings. •Substantial Hydrogen Storage by using big size of Aluminum nanoparticle SNDEBG.•High capacity for hydrogen storage in wide range temperature by using low content of Ag in Al-Ag nanoalloy SNDEBG.•Thermal Engineering device by using Aluminum SBG for Hydrogen storage based on SUSDOE.