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In recent years,three-dimensional covalent organic frameworks (3D-COFs) have been characterized and synthesized based on triangular (ctn) and tetrahedral (bor) nodes [1].A multiscal theoretical investigation has been performed to study the hydrogen and acetylene storage in Ca2+- and Mg2+-doped COFs (COF-105 and COF-108).The first-principles calculations show that the Ca2+ and Mg2+ can be stably immobilized at the COFs surface,and the doped Ca and Mg cations can adsorb five H2 molecules and three C2H2 molecules with ideal binding energies.