Issue 2, 2013

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

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 1H2 to 3H2. Thus, porous polymer materials through controllable synthesis techniques will improve their potential applications in photosplitting of water as well as hydrogen storage.

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

Article information

Article type
Paper
Submitted
13 Aug 2012
Accepted
08 Nov 2012
First published
09 Nov 2012

Phys. Chem. Chem. Phys., 2013,15, 666-670

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

R. Lu, Z. Meng, E. Kan, F. Li, D. Rao, Z. Lu, J. Qian, C. Xiao, H. Wu and K. Deng, Phys. Chem. Chem. Phys., 2013, 15, 666 DOI: 10.1039/C2CP42832F

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