Abstract
The hydrogen adsorption and storage of Cu3Bx (X = 1–4) compounds have been computationally investigated at B3LYP-D3/6-311G (3df, 3pd) level. The most stable compounds of Cu3Bx (X = 1–4) can adsorb 16, 11, 15, and 9 hydrogen molecules with H2 gravimetric densities of 13.80, 9.46, 11.94, 7.20 wt%, respective. Their average adsorption energies are in the range of 0.26–0.43 eV/H2. The Gibbs free energy corrected adsorption energies indicate that the maximum adsorption of Cu3Bx (X = 1–4) are energetically favorable under ambient conditions. Atom-centered density matrix propagation (ADMP) molecular dynamics simulations are used to analyzed the real time dynamics of H2 and Cu3Bx (X = 1–4). We can find that Cu3Bx (X = 1–4) can bind with 4–5 H2 within 1000 fs at 200 K.
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