Alkali metals decorated silicon clusters (SiM, n = 6, 10; M = Li, Na) as potential hydrogen storage materials: A DFT study

Theoretical Exploration of Peculiar Sandwich-Type Clusters Formed by the Coordination of E92– (E = Si, Ge, Sn) Zintl Clusters: Structural Properties, Active Sites, and Hydrogen Storage

“…With the increase in the number of adsorbed hydrogen molecules, the distance between H and E (E = Si, Ge, Sn) gradually decreases, along with the distance between H in H–H; however, this is an increase compared with the single H 2 molecule (0.746 Å). For most hydrogen storage materials, the adsorption strength usually decreases with an increase in the number of adsorbed H 2 molecules. − In this study, the calculation results showed that the adsorption energy of the three clusters decreases gradually with an increase in the number of adsorbed H 2 molecules (Figure (a)). In order to measure the suitability of three Zintl clusters in hydrogen storage, the geometric and energy parameters are compared with similar materials and other materials previously reported experimentally or theoretically (Table S7).…”

A Computational Insight on the Effect of Encapsulation and Li Functionalization on Si12C12 Heterofullerene for H2 Adsorption: A Strategy for Effective Hydrogen Storage

“…The adsorption energies of the first sequence of H 2 molecules adsorbed over Si 12 C 12 Li 6 and Ar@Si 12 C 12 Li 6 heterofullerenes calculated using eq 9 are found to be as 0.17 and 0.22 eV, respectively, without considering BSSE, implying that Li functionalized Ar@Si 12 C 12 has a 0.05 eV higher H 2 adsorption energy than Si 12 C 12 Li 6 . With sequential H 2 adsorption, the size of the system gets bigger and bigger due to the increase in the number of fragments, 12 so there is a good chance of basis set superposition error (BSSE) in the H 2 adsorption energy calculation. For the sequential adsorption energy, when BSSE is taken into account using eq 10, the respective adsorption energies for Si 12 C 12 Li 6 and Ar@Si 12 C 12 Li 6 are found to be 0.166 and 0.231 eV, respectively.…”

“…10 Over the past few decades, several hydrogen storage techniques, including conventional and material-based storage methods, have been investigated. Among these material-based storage systems, nanocages, 11 nanoclusters, 12 fullerenes, 13 and metal-encapsulated heterofullerenes 14 have recently attracted significant attention as hydrogen storage templates with promising results. The establishment of a new hydrogenbased economy is significantly dependent on the ability to discover materials that can reversibly store hydrogen with a high gravimetric density and can be operated at ambient temperatures and pressure conditions.…”

High capacity reversible hydrogen storage in Si substituted and Li decorated C 20 fullerene: Acumen from density functional theory simulations

“…Recent investigation claimed that the optimum adsorption energy should lie within the range of 0.1 ‐ 0.2 eV to ensure practical application at near ambient conditions 11 . Therefore, storage materials like nanoclusters, 12,13 fullerenes, 14,15 and nanocages 16,17 have gained considerable research interest nowadays. Moreover, two‐dimensional materials such as graphene, 18,19 borophene, 20,21 and silicene 22,23 were also predicted as potential hydrogen storage materials.…”