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Mechanisms of dopants (Li, Na, Mg, and Al) influence on hydrogen uptake in COF-108 were investigated by means of first principles. The binding energy of dopants in COF-108 was estimated from the first principles total energy calculations. All doped systems are shown positive binding energies with the metallic state of the dopant as the reference. The lowest binding energy of 0.518 eV appeared in the...
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