Be doped carbon nanoring for hydrogen storage using density functional theory

Ab Initio Study on the Potential of Metal-Decorated Pristine and Activated Carbyne for Hydrogen Storage Applications

“…13−16 Some methods that seek to upgrade the hydrogen storage capacity of pristine boron-, carbon-, and nitrogen-based nanomaterials consist of decorating/doping, coating, chemically activating, and/or introducing defects/vacancies. [12][13][14]17 The most effective reported technique is to decorate these nanomaterials with alkali metals (AM), 3,[8][9][10][11][12][13]18,19 alkaline-earth metals (AEM), 5,[10][11][12][14][15][16][17][18]20 or transition metals (TM) 4,5,10,12,21−25 to improve the adsorption capability of hydrogen molecules. Nevertheless, a considerable drawback when working with nanostructures is the formation of metal clusters.…”

“…Currently, the scientific community is investigating clean technologies to resolve climate change and atmospheric pollution issues by renewable sources that emit little or no harmful products to the environment during their production or application. , Hydrogen (H 2 ) has been identified as an ideal clean energy source to displace limited and environmental-damaging fossil fuels, particularly for applications in hydrogen fuel cell vehicles. − Nevertheless, the production of these cells is hampered by the lack of an efficient, safe, and affordable storage medium due to the inherent particular chemical and physical hydrogen characteristics. − An optimal system must be able to store hydrogen with high gravimetric and volumetric densities under ambient conditions. According to the U.S. Department of Energy (DOE), the ideal hydrogen storage targets a material ought to reach by 2025 are a gravimetric density in the range of 5.5–6.5 wt %, a volumetric density of 40–50 g L –1 within delivery temperatures of 233 and 333 K, and a safe working pressure range of 35–100 bar. − As for hydrogen adsorption, previous studies denoted that pristine nanostructures (including carbyne) are chemically inert between H 2 molecules and the host material (∼0.05 eV per H 2 molecule) due to van der Waals (vdW) interaction forces, thus averting a hydrogen efficient storage. − Likewise, the desirable adsorption energy should lie in a range within 0.2–0.6 eV/H 2 to properly carry out hydrogen adsorption and desorption processes at room temperature and suitable operating conditions. − Some methods that seek to upgrade the hydrogen storage capacity of pristine boron-, carbon-, and nitrogen-based nanomaterials consist of decorating/doping, coating, chemically activating, and/or introducing defects/vacancies. − , The most effective reported technique is to decorate these nanomaterials with alkali metals (AM), ,− ,, alkaline-earth metals (AEM), ,− ,− , or transition metals (TM) ,,,,− to improve the adsorption capability of...…”