Novel permeable material “yttrium decorated zeolite templated carbon” for hydrogen storage: Perspectives from density functional theory

Highly efficient hydrogen storage of a Sc decorated biphenylene monolayer near ambient temperature: ab initio simulations

“…18 Langmi et al synthesized different possible forms of geometry and pores, namely A, X, Y, and RHO type zeolites, and reported H 2 storage capacities of 1.79 wt%, 1.81 wt%, and 1.74 wt% at 77 K and 15 bar for NaX, NaY, and MgY, respectively, 30 which are relatively low compared to other storage materials. However, with computational simulations, high capacity zeolite templated carbon materials have been reported 31,32 whose experimental verications are needed.…”

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

“…4,12,26 Previous studies had shown that activation of pristine carbyne can inhibit the clustering of metal atoms once they are deposited using techniques, such as the introduction of nonmetallic atoms, and/or vacancies; consequently, the binding energy of metal atoms and activated carbyne increases about 25−50%, indicating that the systems are strongly chemisorbed. 21,25,26 This paper extends a previously published study on ZnCl 2 -activated carbyne rings doped with an alkaline-earth metal (Ca atom) 26 to determine the maximum hydrogen storage capacity of other structures by functionalization of the organic part with atoms, such as Li, Na, K, Be, Mg, Sr, Ba, Sc, Ti, V, Ni, and Y. In this regard, a carbyne is an allotrope of carbon with sp-hybridized carbon atoms of either type: polyyne (with alternation of single and triple bonds (−C�C−) n ) or cumulene (with successive double bonds (�C�C�) n ).…”

“…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...…”

“…Nevertheless, a considerable drawback when working with nanostructures is the formation of metal clusters. Alkali and alkaline-earth metals have a relatively small cohesive energy (<2 eV) with the exception of Be atoms (>3 eV) over transition metals (>4 eV), which drastically reduce the hydrogen storage capacity. ,, Previous studies had shown that activation of pristine carbyne can inhibit the clustering of metal atoms once they are deposited using techniques, such as the introduction of nonmetallic atoms, and/or vacancies; consequently, the binding energy of metal atoms and activated carbyne increases about 25–50%, indicating that the systems are strongly chemisorbed. ,, This paper extends a previously published study on ZnCl 2 -activated carbyne rings doped with an alkaline-earth metal (Ca atom) to determine the maximum hydrogen storage capacity of other structures by functionalization of the organic part with atoms, such as Li, Na, K, Be, Mg, Sr, Ba, Sc, Ti, V, Ni, and Y. In this regard, a carbyne is an allotrope of carbon with sp -hybridized carbon atoms of either type: polyyne (with alternation of single and triple bonds (−CC−) n ) or cumulene (with successive double bonds (CC) n ). − The classification of these structures corresponds to insulating/semiconducting systems for bond length alternation (BLA ≠ 0) polyyne or metallic systems when BLA = 0 (cumulene). − These structures represent the building blocks for developing nanostructures (1D), , molecular-based materials for electronic devices, ,, optics, , and energy-storage applications. ,, Generally, the polyyne structure is more favorable than the cumulenic structure and can be described in terms of aromaticity, second-order Jahn–Teller distortion, and Peierls instability effects. ,, In this work, we study stable polyyne rings that might be obtained by means of chemical/physical techniques, namely, solution-phase synthesis, ,, laser ablation/irradiation of graphite, ,, gas-phase deposition methods, and recently, atom manipulation .…”

Reversible hydrogen storage in Li‐functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest

“…40 Y atom doped zeolite shows high capacity adsorption of H 2 with binding energy 0.35 eV/H 2 and the desorption energy of 437 K for fuel cells. 41 Zirconium doped novel 2D heterostructures, Covalent Triazine Frameworks (CTFs), as a hydrogen sorption candidate, could store up to 7 wt% of H 2 with an average adsorption energy of 0.38 eV/H 2 . 42 Zr decorated graphene show a storage capacity of up to 11 wt% with desorption temperature of 433 K. 43 Lithium-doped calixarenes show an excellent hydrogen storage behaviour but at very low up to 100 K. 44 Calix [4]arene functionalized with Li metal reveals 10 wt% storage capacity via Kubas-Niu-Rao-Jena interaction, and all most all H 2 desorbed at a temperature of 273 K. 45 Macrocyclic compounds such as, paracyclophane (PCP), a subgroup derivative of cyclophanes, contains aromatic benzene rings, and their nomenclature is established on the arene substitution pattern.…”