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Phys Chem Chem Phys. 2013 Jan 14;15(2):666-70. doi: 10.1039/c2cp42832f. Epub 2012 Nov 27.

Tunable band gap and hydrogen adsorption property of a two-dimensional porous polymer by nitrogen substitution.

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Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, PR China.


After substitution of carbon by nitrogen, the electronic structures of the porous graphene have been studied by the density functional theory calculations. The N substitutional site without hydrogen passivation leads to a tunable energy gap of the two-dimensional porous polymer, depending on the number of N atoms in a unit cell. Moreover, the increasing number of N in an aromatic ring enhances the binding energies between hydrogen molecules and pre-adsorbed Li atoms from 1H(2) to 3H(2). Thus, porous polymer materials through controllable synthesis techniques will improve their potential applications in photosplitting of water as well as hydrogen storage.

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