Hydrogen storage capacity of C12X12 (X = N, P, and Si)

Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications

“…reported Eads of 0.99 eV for C 12 N 12 and confirmed that physisorption occurred for the H 2 molecule, whereas the dissociative chemisorption process for the C 12 P 12 and C 12 Si 12 nanocage occurred with adsorption energies of 2.50 and 1.06 eV. 19 Zhang et al reported that Ni-doped fullerenes could store only one hydrogen molecule. 24 Based on the requirement of the US Department of Energy, an efficient storage material should possess hydrogen binding enthalpies of 0.2−0.7 eV.…”

“…75 The topological parameters such as the density of all electrons ρ(r), Laplacian of electron density ρ(r), Lagrangian kinetic energy G(r), potential energy density V(r), energy density H(r), electron localization function, the Eigenvalues of Hessian (λ 1 , λ 2 , and λ 3 ), and the ellipticity (ε) alongside the BCP, which shows that the values of critical points of different atoms, have been examined in this paper, and they are computed and presented in Table 5. 19 These topological parameters have been computed for different scenarios of the adsorption of hydrogen molecules in the gallium arsenide Ga 12 As 12 nanocage (see Figure 8). From Table 5, it is observed that the values of the density of all electrons ρ(r), Laplacian of electron density ∇ 2 ρ(r), Lagrangian kinetic energy G(r), and ellipticity (ε) are positive, while those of the potential energy density V(r) are negative.…”

“…18 Edet et al studied the potential of carbon-based materials C 12 N 12 , C 12 P 12 , and C 12 Si 12 for the storage of hydrogen molecules and reported that C 12 P 12 is ideal for the storage and adsorption of hydrogen molecules. 19 Notwithstanding the efforts put forth so far, the challenge of getting an effective storage material with a high gravimetric density that can work at ambient thermodynamic conditions for hydrogen still lingers. According to the US Department of Energy (DOE), an effective storage material for hydrogen should possess hydrogen adsorption in the range of 0.2−0.6 eV.…”

“…The observed adsorption energy was estimated to be in the range of 0.13–0.14 eV, with a gravimetric density of about 4.76% . Edet et al studied the potential of carbon-based materials C 12 N 12 , C 12 P 12 , and C 12 Si 12 for the storage of hydrogen molecules and reported that C 12 P 12 is ideal for the storage and adsorption of hydrogen molecules . Notwithstanding the efforts put forth so far, the challenge of getting an effective storage material with a high gravimetric density that can work at ambient thermodynamic conditions for hydrogen still lingers.…”

B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs

“…The basic conditions employed in the exploration of the stability, reaction nature, and chemical reactivity of the explored systems are global descriptors of reactivity, namely ionization potential (IP), electron affinity (EA), electronegativity (χ), chemical potential (μ), chemical hardness (η), chemical softness ( S ), and electrophilic index (ω). The relationship between the HOMO/LUMO values of molecular substances and the ionization potential/electron affinity, respectively, are established in eqs and : …”