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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.

Author information

1
Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, PR China. rflu@njust.edu.cn

Abstract

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.

PMID:
23187698
DOI:
10.1039/c2cp42832f
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